5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine

C15H13Cl2N3S — CID 103977462

IUPAC5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine
SMILESClc1cc2[nH]c(-c3cc4c(s3)CCCCC4)nc2nc1Cl
InChIInChI=1S/C15H13Cl2N3S/c16-9-7-10-14(19-13(9)17)20-15(18-10)12-6-8-4-2-1-3-5-11(8)21-12/h6-7H,1-5H2,(H,18,19,20)
InChIKeyKXKYDPGKESGRLO-UHFFFAOYSA-N
MW338.26 g/mol
LogP5.26
Rot. Bonds1

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

5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine (PubChem CID 103977462) has the molecular formula C15H13Cl2N3S and a molecular weight of 338.26 g/mol. Its IUPAC name is 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine
PubChem CID103977462
Molecular FormulaC15H13Cl2N3S
Molecular Weight338.26 g/mol
Exact Mass337.02
IUPAC Name5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine
SMILESClc1cc2[nH]c(-c3cc4c(s3)CCCCC4)nc2nc1Cl
InChIInChI=1S/C15H13Cl2N3S/c16-9-7-10-14(19-13(9)17)20-15(18-10)12-6-8-4-2-1-3-5-11(8)21-12/h6-7H,1-5H2,(H,18,19,20)
InChIKeyKXKYDPGKESGRLO-UHFFFAOYSA-N
XLogP5.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.26
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5,6-dichloro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
CID 82005582
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 79821060
4-chloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazole
CID 64723107
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-imidazo[4,5-b]pyridine-6-carboxylic acid
CID 82795827
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3H-benzimidazol-5-ol
CID 81432411
2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-benzimidazol-4-amine
CID 63694923
2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3H-benzimidazol-5-amine
CID 28545864
5-bromo-6-fluoro-2-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-benzimidazole
CID 79599466
8-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,7-dihydropurine-2,6-dione
CID 114402983
4-(5,6-dichloro-1H-imidazo[4,5-b]pyridin-2-yl)-2-methyl-1,3-thiazole
CID 113360922
5,6-dichloro-2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-imidazo[4,5-b]pyridine
CID 103977518
5,6-dichloro-2-(1-methylcyclopentyl)-1H-imidazo[4,5-b]pyridine
CID 113360917

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine (CID 103977462) is 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine is Clc1cc2[nH]c(-c3cc4c(s3)CCCCC4)nc2nc1Cl.
What is the InChIKey of 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine?
The InChIKey is KXKYDPGKESGRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3S/c16-9-7-10-14(19-13(9)17)20-15(18-10)12-6-8-4-2-1-3-5-11(8)21-12/h6-7H,1-5H2,(H,18,19,20).
What are the key properties of 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine?
5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine has a molecular weight of 338.26 g/mol, XLogP of 5.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 103977462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).