7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

C36H30ClN9O4S2 — CID 171784064

About 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide

7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (PubChem CID 171784064) has the molecular formula C36H30ClN9O4S2 and a molecular weight of 752.28 g/mol. Its IUPAC name is 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• PubChem CID: 171784064
• Molecular Formula: C36H30ClN9O4S2
• Molecular Weight: 752.28 g/mol
• Exact Mass: 751.16
• IUPAC Name: 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide
• SMILES: Cc1cc2n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)NS(C)(=O)=O)csc34)c(=O)c3c(C#N)c(N4CCN(C5CC5)CC4)ncc3n2n1
• InChI: InChI=1S/C36H30ClN9O4S2/c1-21-16-30-45(36(48)31-27(18-38)34(40-19-29(31)46(30)41-21)44-14-12-43(13-15-44)24-7-8-24)11-3-4-22-5-6-23(37)17-26(22)25-9-10-39-32-28(20-51-33(25)32)35(47)42-52(2,49)50/h5-6,9-10,16-17,19-20,24H,7-8,11-15H2,1-2H3,(H,42,47)
• InChIKey: SVCYDRLOYUFVJL-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 158.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.28
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The IUPAC name of 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide (CID 171784064) is 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide.

What is the SMILES notation for 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The canonical SMILES for 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is Cc1cc2n(CC#Cc3ccc(Cl)cc3-c3ccnc4c(C(=O)NS(C)(=O)=O)csc34)c(=O)c3c(C#N)c(N4CCN(C5CC5)CC4)ncc3n2n1.

What is the InChIKey of 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

The InChIKey is SVCYDRLOYUFVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClN9O4S2/c1-21-16-30-45(36(48)31-27(18-38)34(40-19-29(31)46(30)41-21)44-14-12-43(13-15-44)24-7-8-24)11-3-4-22-5-6-23(37)17-26(22)25-9-10-39-32-28(20-51-33(25)32)35(47)42-52(2,49)50/h5-6,9-10,16-17,19-20,24H,7-8,11-15H2,1-2H3,(H,42,47).

What are the key properties of 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide?

7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 752.28 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-chloro-2-[3-[10-cyano-11-(4-cyclopropylpiperazin-1-yl)-4-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-yl]prop-1-ynyl]phenyl]-N-methylsulfonylthieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 171784064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).