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

C26H25ClN4OS — CID 127048731

IUPAC[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1c(-c2cc(N3CCc4sc(C(=O)N5CCCC5)cc4C3)ccc2Cl)nc2ccccc21
InChIInChI=1S/C26H25ClN4OS/c1-29-22-7-3-2-6-21(22)28-25(29)19-15-18(8-9-20(19)27)31-13-10-23-17(16-31)14-24(33-23)26(32)30-11-4-5-12-30/h2-3,6-9,14-15H,4-5,10-13,16H2,1H3
InChIKeyNWPSUTCRLHEOKU-UHFFFAOYSA-N
MW477.03 g/mol
LogP5.75
Rot. Bonds3

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

[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 127048731) has the molecular formula C26H25ClN4OS and a molecular weight of 477.03 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]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID127048731
Molecular FormulaC26H25ClN4OS
Molecular Weight477.03 g/mol
Exact Mass476.14
IUPAC Name[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1c(-c2cc(N3CCc4sc(C(=O)N5CCCC5)cc4C3)ccc2Cl)nc2ccccc21
InChIInChI=1S/C26H25ClN4OS/c1-29-22-7-3-2-6-21(22)28-25(29)19-15-18(8-9-20(19)27)31-13-10-23-17(16-31)14-24(33-23)26(32)30-11-4-5-12-30/h2-3,6-9,14-15H,4-5,10-13,16H2,1H3
InChIKeyNWPSUTCRLHEOKU-UHFFFAOYSA-N
XLogP5.75
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.03
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 127048731) is [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone.
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]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone is Cn1c(-c2cc(N3CCc4sc(C(=O)N5CCCC5)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]-pyrrolidin-1-ylmethanone?
The InChIKey is NWPSUTCRLHEOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4OS/c1-29-22-7-3-2-6-21(22)28-25(29)19-15-18(8-9-20(19)27)31-13-10-23-17(16-31)14-24(33-23)26(32)30-11-4-5-12-30/h2-3,6-9,14-15H,4-5,10-13,16H2,1H3.
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]-pyrrolidin-1-ylmethanone?
[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 477.03 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 127048731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).