4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole

C16H15ClN2S — CID 64723107

IUPAC4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole
SMILESClc1cccc2[nH]c(-c3cc4c(s3)CCCCC4)nc12
InChIInChI=1S/C16H15ClN2S/c17-11-6-4-7-12-15(11)19-16(18-12)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9H,1-3,5,8H2,(H,18,19)
InChIKeyCZUFPYHYMRENGR-UHFFFAOYSA-N
MW302.83 g/mol
LogP5.21
Rot. Bonds1

About 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole

4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole (PubChem CID 64723107) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole.

Molecular Properties

Compound Name4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole
PubChem CID64723107
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole
SMILESClc1cccc2[nH]c(-c3cc4c(s3)CCCCC4)nc12
InChIInChI=1S/C16H15ClN2S/c17-11-6-4-7-12-15(11)19-16(18-12)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9H,1-3,5,8H2,(H,18,19)
InChIKeyCZUFPYHYMRENGR-UHFFFAOYSA-N
XLogP5.21
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.83
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole?
The IUPAC name of 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole (CID 64723107) is 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole.
What is the SMILES notation for 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole?
The canonical SMILES for 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole is Clc1cccc2[nH]c(-c3cc4c(s3)CCCCC4)nc12.
What is the InChIKey of 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole?
The InChIKey is CZUFPYHYMRENGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c17-11-6-4-7-12-15(11)19-16(18-12)14-9-10-5-2-1-3-8-13(10)20-14/h4,6-7,9H,1-3,5,8H2,(H,18,19).
What are the key properties of 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole?
4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole has a molecular weight of 302.83 g/mol, XLogP of 5.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole is sourced from PubChem (CID 64723107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).