N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide

C21H23N3OS — CID 2090761

IUPACN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide
SMILESO=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1
InChIInChI=1S/C21H23N3OS/c25-20(13-7-1-2-8-13)24-21-18(14-9-3-6-12-17(14)26-21)19-22-15-10-4-5-11-16(15)23-19/h4-5,10-11,13H,1-3,6-9,12H2,(H,22,23)(H,24,25)
InChIKeySZUSEKXWOXTNQR-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.30
Rot. Bonds3

About N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide

N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide (PubChem CID 2090761) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide
PubChem CID2090761
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide
SMILESO=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1
InChIInChI=1S/C21H23N3OS/c25-20(13-7-1-2-8-13)24-21-18(14-9-3-6-12-17(14)26-21)19-22-15-10-4-5-11-16(15)23-19/h4-5,10-11,13H,1-3,6-9,12H2,(H,22,23)(H,24,25)
InChIKeySZUSEKXWOXTNQR-UHFFFAOYSA-N
XLogP5.30
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide (CID 2090761) is N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide is O=C(Nc1sc2c(c1-c1nc3ccccc3[nH]1)CCCC2)C1CCCC1.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide?
The InChIKey is SZUSEKXWOXTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c25-20(13-7-1-2-8-13)24-21-18(14-9-3-6-12-17(14)26-21)19-22-15-10-4-5-11-16(15)23-19/h4-5,10-11,13H,1-3,6-9,12H2,(H,22,23)(H,24,25).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide?
N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide has a molecular weight of 365.50 g/mol, XLogP of 5.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]cyclopentanecarboxamide is sourced from PubChem (CID 2090761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).