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

C30H29N7OS — CID 127053109

IUPAC[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ncccn6)CC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C30H29N7OS/c1-34-25-9-3-2-8-24(25)33-28(34)21-6-4-7-23(18-21)37-13-10-26-22(20-37)19-27(39-26)29(38)35-14-16-36(17-15-35)30-31-11-5-12-32-30/h2-9,11-12,18-19H,10,13-17,20H2,1H3
InChIKeyFCKSLAFXXUZLQM-UHFFFAOYSA-N
MW535.68 g/mol
LogP4.62
Rot. Bonds4

About [5-[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-[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 127053109) has the molecular formula C30H29N7OS and a molecular weight of 535.68 g/mol. Its IUPAC name is [5-[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-[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 CID127053109
Molecular FormulaC30H29N7OS
Molecular Weight535.68 g/mol
Exact Mass535.22
IUPAC Name[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ncccn6)CC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C30H29N7OS/c1-34-25-9-3-2-8-24(25)33-28(34)21-6-4-7-23(18-21)37-13-10-26-22(20-37)19-27(39-26)29(38)35-14-16-36(17-15-35)30-31-11-5-12-32-30/h2-9,11-12,18-19H,10,13-17,20H2,1H3
InChIKeyFCKSLAFXXUZLQM-UHFFFAOYSA-N
XLogP4.62
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.68
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [5-[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-[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 127053109) is [5-[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-[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-[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(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ncccn6)CC5)cc4C3)c2)nc2ccccc21.
What is the InChIKey of [5-[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 FCKSLAFXXUZLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7OS/c1-34-25-9-3-2-8-24(25)33-28(34)21-6-4-7-23(18-21)37-13-10-26-22(20-37)19-27(39-26)29(38)35-14-16-36(17-15-35)30-31-11-5-12-32-30/h2-9,11-12,18-19H,10,13-17,20H2,1H3.
What are the key properties of [5-[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-[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 535.68 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[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 127053109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).