2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

C109H84F5N29O21S11 — CID 158785215

About 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea

2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (PubChem CID 158785215) has the molecular formula C109H84F5N29O21S11 and a molecular weight of 2583.78 g/mol. Its IUPAC name is 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
• PubChem CID: 158785215
• Molecular Formula: C109H84F5N29O21S11
• Molecular Weight: 2583.78 g/mol
• Exact Mass: 2581.32
• IUPAC Name: 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea
• SMILES: CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(F)s5)cn4)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C27H28FN7O5S2.C22H18FN5O4S2.2C20H13FN6O4S2.C20H12FN5O4S3/c1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24;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;2*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;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38);2-10H,11-12H2,1H3,(H2,25,26,30);2*1-10H,(H,23,24)(H2,25,26,29);1-10H,(H2,24,25,28)
• InChIKey: IROZVHAYXURAHV-UHFFFAOYSA-N
• XLogP: 15.66
• TPSA: 668.66 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 43
• Rotatable Bonds: 25
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2583.78
LogP ≤ 5	15.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The IUPAC name of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea (CID 158785215) is 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea.

What is the SMILES notation for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The canonical SMILES for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is CN1Cc2cc3ccn(-c4ccc(NC(=O)NS(=O)(=O)c5ccc(F)s5)cn4)c(=O)c3cc2C1.CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(F)s4)cn3)cc(C(=O)NCCN3CCCC3)c2c1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4[nH]cnc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.O=C(Nc1ccc(-n2ccc3cc4ncsc4cc3c2=O)nc1)NS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

The InChIKey is IROZVHAYXURAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN7O5S2.C22H18FN5O4S2.2C20H13FN6O4S2.C20H12FN5O4S3/c1-29-17-4-6-19-20(14-17)21(25(36)30-10-13-34-11-2-3-12-34)16-35(26(19)37)23-8-5-18(15-31-23)32-27(38)33-42(39,40)24-9-7-22(28)41-24;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;2*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;21-16-2-4-18(32-16)33(29,30)25-20(28)24-12-1-3-17(22-9-12)26-6-5-11-7-14-15(31-10-23-14)8-13(11)19(26)27/h4-9,14-16,29H,2-3,10-13H2,1H3,(H,30,36)(H2,32,33,38);2-10H,11-12H2,1H3,(H2,25,26,30);2*1-10H,(H,23,24)(H2,25,26,29);1-10H,(H2,24,25,28).

What are the key properties of 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea?

2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea has a molecular weight of 2583.78 g/mol, XLogP of 15.66, 25 rotatable bonds, 14 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(5-fluorothiophen-2-yl)sulfonylcarbamoylamino]-2-pyridinyl]-6-(methylamino)-1-oxo-N-(2-pyrrolidin-1-ylethyl)isoquinoline-4-carboxamide;1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(2-methyl-5-oxo-1,3-dihydropyrrolo[3,4-g]isoquinolin-6-yl)-3-pyridinyl]urea;bis(1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-1H-imidazo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea);1-(5-fluorothiophen-2-yl)sulfonyl-3-[6-(5-oxo-[1,3]thiazolo[4,5-g]isoquinolin-6-yl)-3-pyridinyl]urea is sourced from PubChem (CID 158785215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).