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

C32H31N5OS — CID 127048769

IUPAC[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ccccc6)CC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C32H31N5OS/c1-34-28-13-6-5-12-27(28)33-31(34)23-8-7-11-26(20-23)37-15-14-29-24(22-37)21-30(39-29)32(38)36-18-16-35(17-19-36)25-9-3-2-4-10-25/h2-13,20-21H,14-19,22H2,1H3
InChIKeyQUBQORGRRCLYEA-UHFFFAOYSA-N
MW533.70 g/mol
LogP5.83
Rot. Bonds4

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

[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 127048769) has the molecular formula C32H31N5OS and a molecular weight of 533.70 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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone
PubChem CID127048769
Molecular FormulaC32H31N5OS
Molecular Weight533.70 g/mol
Exact Mass533.22
IUPAC Name[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ccccc6)CC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C32H31N5OS/c1-34-28-13-6-5-12-27(28)33-31(34)23-8-7-11-26(20-23)37-15-14-29-24(22-37)21-30(39-29)32(38)36-18-16-35(17-19-36)25-9-3-2-4-10-25/h2-13,20-21H,14-19,22H2,1H3
InChIKeyQUBQORGRRCLYEA-UHFFFAOYSA-N
XLogP5.83
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.70
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone (CID 127048769) is [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)methanone is Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCN(c6ccccc6)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-phenylpiperazin-1-yl)methanone?
The InChIKey is QUBQORGRRCLYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5OS/c1-34-28-13-6-5-12-27(28)33-31(34)23-8-7-11-26(20-23)37-15-14-29-24(22-37)21-30(39-29)32(38)36-18-16-35(17-19-36)25-9-3-2-4-10-25/h2-13,20-21H,14-19,22H2,1H3.
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-phenylpiperazin-1-yl)methanone?
[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 533.70 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 127048769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).