1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
C93H70Cl4N22O16S8 — CID 160583942
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
SMILESCN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cn4)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C26H20ClN5O4S2.C25H19ClN6O4S2.C22H18ClN5O4S2.C20H13ClN6O4S2/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-16-2-4-18-19(12-16)20(15-8-10-28-11-9-15)14-32(24(18)33)22-6-3-17(13-29-22)30-25(34)31-38(35,36)23-7-5-21(26)37-23;1-27-11-14-8-13-6-7-28(21(29)17(13)9-15(14)12-27)19-4-2-16(10-24-19)25-22(30)26-34(31,32)20-5-3-18(23)33-20;21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28/h2-15,28H,1H3,(H2,30,31,34);2-14,27H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);1-10H,(H,23,24)(H2,25,26,29)
InChIKeyRCDHACBIYXCMAR-UHFFFAOYSA-N
MW2150.07 g/mol
LogP17.08
Rot. Bonds20
About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 160583942) has the molecular formula C93H70Cl4N22O16S8 and a molecular weight of 2150.07 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.
Molecular Properties
| Compound Name | 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea |
|---|---|
| PubChem CID | 160583942 |
| Molecular Formula | C93H70Cl4N22O16S8 |
| Molecular Weight | 2150.07 g/mol |
| Exact Mass | 2146.19 |
| IUPAC Name | 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea |
| SMILES | CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cn4)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1 |
| InChI | InChI=1S/C26H20ClN5O4S2.C25H19ClN6O4S2.C22H18ClN5O4S2.C20H13ClN6O4S2/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-16-2-4-18-19(12-16)20(15-8-10-28-11-9-15)14-32(24(18)33)22-6-3-17(13-29-22)30-25(34)31-38(35,36)23-7-5-21(26)37-23;1-27-11-14-8-13-6-7-28(21(29)17(13)9-15(14)12-27)19-4-2-16(10-24-19)25-22(30)26-34(31,32)20-5-3-18(23)33-20;21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28/h2-15,28H,1H3,(H2,30,31,34);2-14,27H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);1-10H,(H,23,24)(H2,25,26,29) |
| InChIKey | RCDHACBIYXCMAR-UHFFFAOYSA-N |
| XLogP | 17.08 |
| TPSA | 509.51 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 143 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2150.07 |
| LogP ≤ 5 | 17.08 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 33 |
Frequently Asked Questions
What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 160583942) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(Cl)s5)cn4)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(-c3ccccc3)c2c1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(-c3ccncc3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
The InChIKey is RCDHACBIYXCMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O4S2.C25H19ClN6O4S2.C22H18ClN5O4S2.C20H13ClN6O4S2/c1-28-17-7-9-19-20(13-17)21(16-5-3-2-4-6-16)15-32(25(19)33)23-11-8-18(14-29-23)30-26(34)31-38(35,36)24-12-10-22(27)37-24;1-27-16-2-4-18-19(12-16)20(15-8-10-28-11-9-15)14-32(24(18)33)22-6-3-17(13-29-22)30-25(34)31-38(35,36)23-7-5-21(26)37-23;1-27-11-14-8-13-6-7-28(21(29)17(13)9-15(14)12-27)19-4-2-16(10-24-19)25-22(30)26-34(31,32)20-5-3-18(23)33-20;21-16-2-4-18(32-16)33(30,31)26-20(29)25-12-1-3-17(22-9-12)27-6-5-11-7-14-15(24-10-23-14)8-13(11)19(27)28/h2-15,28H,1H3,(H2,30,31,34);2-14,27H,1H3,(H2,30,31,34);2-10H,11-12H2,1H3,(H2,25,26,30);1-10H,(H,23,24)(H2,25,26,29).
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?
1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 2150.07 g/mol, XLogP of 17.08, 20 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-phenylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[6-(methylamino)-1-oxo-4-pyridin-4-ylisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 160583942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160583942 — identifiers, structure, computed properties (public domain)
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