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

C26H26N4OS — CID 127049057

IUPAC[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCCC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C26H26N4OS/c1-28-22-10-3-2-9-21(22)27-25(28)18-7-6-8-20(15-18)30-14-11-23-19(17-30)16-24(32-23)26(31)29-12-4-5-13-29/h2-3,6-10,15-16H,4-5,11-14,17H2,1H3
InChIKeyJJXURMGKHDVKHJ-UHFFFAOYSA-N
MW442.59 g/mol
LogP5.10
Rot. Bonds3

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

[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 127049057) has the molecular formula C26H26N4OS and a molecular weight of 442.59 g/mol. Its IUPAC name is [5-[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-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID127049057
Molecular FormulaC26H26N4OS
Molecular Weight442.59 g/mol
Exact Mass442.18
IUPAC Name[5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1c(-c2cccc(N3CCc4sc(C(=O)N5CCCC5)cc4C3)c2)nc2ccccc21
InChIInChI=1S/C26H26N4OS/c1-28-22-10-3-2-9-21(22)27-25(28)18-7-6-8-20(15-18)30-14-11-23-19(17-30)16-24(32-23)26(31)29-12-4-5-13-29/h2-3,6-10,15-16H,4-5,11-14,17H2,1H3
InChIKeyJJXURMGKHDVKHJ-UHFFFAOYSA-N
XLogP5.10
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.59
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone (CID 127049057) is [5-[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-[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-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone is Cn1c(-c2cccc(N3CCc4sc(C(=O)N5CCCC5)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]-pyrrolidin-1-ylmethanone?
The InChIKey is JJXURMGKHDVKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4OS/c1-28-22-10-3-2-9-21(22)27-25(28)18-7-6-8-20(15-18)30-14-11-23-19(17-30)16-24(32-23)26(31)29-12-4-5-13-29/h2-3,6-10,15-16H,4-5,11-14,17H2,1H3.
What are the key properties of [5-[3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone?
[5-[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 442.59 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 127049057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).