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

C27H28ClN5OS — CID 127048734

IUPAC[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(s2)CCN(c2ccc(Cl)c(-c4nc5ccccc5n4C)c2)C3)CC1
InChIInChI=1S/C27H28ClN5OS/c1-30-11-13-32(14-12-30)27(34)25-15-18-17-33(10-9-24(18)35-25)19-7-8-21(28)20(16-19)26-29-22-5-3-4-6-23(22)31(26)2/h3-8,15-16H,9-14,17H2,1-2H3
InChIKeyFMPVKBVJYLSHDT-UHFFFAOYSA-N
MW506.08 g/mol
LogP4.91
Rot. Bonds3

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

[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 127048734) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 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-methylpiperazin-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-methylpiperazin-1-yl)methanone
PubChem CID127048734
Molecular FormulaC27H28ClN5OS
Molecular Weight506.08 g/mol
Exact Mass505.17
IUPAC Name[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cc3c(s2)CCN(c2ccc(Cl)c(-c4nc5ccccc5n4C)c2)C3)CC1
InChIInChI=1S/C27H28ClN5OS/c1-30-11-13-32(14-12-30)27(34)25-15-18-17-33(10-9-24(18)35-25)19-7-8-21(28)20(16-19)26-29-22-5-3-4-6-23(22)31(26)2/h3-8,15-16H,9-14,17H2,1-2H3
InChIKeyFMPVKBVJYLSHDT-UHFFFAOYSA-N
XLogP4.91
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.08
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone 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]-(4-methylpiperazin-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-methylpiperazin-1-yl)methanone (CID 127048734) is [5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cc3c(s2)CCN(c2ccc(Cl)c(-c4nc5ccccc5n4C)c2)C3)CC1.
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-methylpiperazin-1-yl)methanone?
The InChIKey is FMPVKBVJYLSHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5OS/c1-30-11-13-32(14-12-30)27(34)25-15-18-17-33(10-9-24(18)35-25)19-7-8-21(28)20(16-19)26-29-22-5-3-4-6-23(22)31(26)2/h3-8,15-16H,9-14,17H2,1-2H3.
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-methylpiperazin-1-yl)methanone?
[5-[4-chloro-3-(1-methylbenzimidazol-2-yl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 506.08 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 127048734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).