1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea

C22H26N6O3S — CID 163657813

IUPAC1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1ccn(CCC)n1
InChIInChI=1S/C22H26N6O3S/c1-3-12-28-13-10-20(26-28)32(23,30)27-22(29)25-21-17-6-4-5-15(17)7-8-18(21)16-9-11-24-19(14-16)31-2/h7-11,13-14H,3-6,12H2,1-2H3,(H3,23,25,27,29,30)
InChIKeyIRTUBJWVCSFJGN-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.99
Rot. Bonds7

About 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea

1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea (PubChem CID 163657813) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea.

Molecular Properties

Compound Name1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea
PubChem CID163657813
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1ccn(CCC)n1
InChIInChI=1S/C22H26N6O3S/c1-3-12-28-13-10-20(26-28)32(23,30)27-22(29)25-21-17-6-4-5-15(17)7-8-18(21)16-9-11-24-19(14-16)31-2/h7-11,13-14H,3-6,12H2,1-2H3,(H3,23,25,27,29,30)
InChIKeyIRTUBJWVCSFJGN-UHFFFAOYSA-N
XLogP3.99
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea with MolForge

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Related Compounds

1-(4-fluoro-1-propan-2-ylpyrazol-3-yl)sulfonyl-3-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]urea
CID 137509693
16-Fluoro-14,14-dioxo-21-oxa-14lambda6-thia-11,13,18,23,27-pentazapentacyclo[20.3.1.115,18.02,10.05,9]heptacosa-1(26),2(10),3,5(9),15(27),16,22,24-octaen-12-one
CID 156110492
US11236045, Example 24
CID 142490253
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-[(6-methoxy-4-methyl-3-pyridinyl)sulfonyl]urea
CID 172439429
1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(2-propan-2-yl-4-pyridinyl)sulfonyl]urea
CID 137404333
1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-4-yl)sulfonylurea
CID 137509634
1-[5-(2-phenoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509636
1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
CID 137509897
1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(2-propan-2-yltriazol-4-yl)sulfonylurea
CID 137509977
1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-(1-propan-2-ylpyrazol-3-yl)sulfonylurea
CID 137509989
14,14-Dioxo-25-oxa-14lambda6-thia-11,13,18,27,31-pentazapentacyclo[24.3.1.115,18.02,10.05,9]hentriaconta-1(30),2(10),3,5(9),15(31),16,26,28-octaen-12-one
CID 156110482
14,14-Dioxo-22-oxa-14lambda6-thia-11,13,18,24,28-pentazapentacyclo[21.3.1.115,18.02,10.05,9]octacosa-1(27),2(10),3,5(9),15(28),16,23,25-octaen-12-one
CID 156110483

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea?
The IUPAC name of 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea (CID 163657813) is 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea.
What is the SMILES notation for 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea?
The canonical SMILES for 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(-c2ccnc(OC)c2)ccc2c1CCC2)c1ccn(CCC)n1.
What is the InChIKey of 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea?
The InChIKey is IRTUBJWVCSFJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-3-12-28-13-10-20(26-28)32(23,30)27-22(29)25-21-17-6-4-5-15(17)7-8-18(21)16-9-11-24-19(14-16)31-2/h7-11,13-14H,3-6,12H2,1-2H3,(H3,23,25,27,29,30).
What are the key properties of 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea?
1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea has a molecular weight of 454.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-[(1-propylpyrazol-3-yl)sulfonimidoyl]urea is sourced from PubChem (CID 163657813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).