[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C₃₀H₂₈ClN₇OS — CID 127052483

About [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 127052483) has the molecular formula C₃₀H₂₈ClN₇OS and a molecular weight of 570.12 g/mol. Its IUPAC name is [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• PubChem CID: 127052483
• Molecular Formula: C₃₀H₂₈ClN₇OS
• Molecular Weight: 570.12 g/mol
• Exact Mass: 569.18
• IUPAC Name: [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
• SMILES: Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCN(c6ncccn6)CC5)cc4C3)ccc2Cl)nc2ccccc21
• InChI: InChI=1S/C30H28ClN7OS/c1-35-25-6-3-2-5-24(25)34-28(35)22-18-21(7-8-23(22)31)38-12-9-26-20(19-38)17-27(40-26)29(39)36-13-15-37(16-14-36)30-32-10-4-11-33-30/h2-8,10-11,17-18H,9,12-16,19H2,1H3
• InChIKey: QCVBGUMHHARGJQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 70.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.12
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The IUPAC name of [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 127052483) is [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

What is the SMILES notation for [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The canonical SMILES for [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCN(c6ncccn6)CC5)cc4C3)ccc2Cl)nc2ccccc21.

What is the InChIKey of [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

The InChIKey is QCVBGUMHHARGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN7OS/c1-35-25-6-3-2-5-24(25)34-28(35)22-18-21(7-8-23(22)31)38-12-9-26-20(19-38)17-27(40-26)29(39)36-13-15-37(16-14-36)30-32-10-4-11-33-30/h2-8,10-11,17-18H,9,12-16,19H2,1H3.

What are the key properties of [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?

[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 570.12 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 127052483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127052483 — identifiers, structure, computed properties (public domain)

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