methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate

C16H15N3O2S — CID 141466209

IUPACmethyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3cc4c(s3)CNCC4)nc12
InChIInChI=1S/C16H15N3O2S/c1-21-16(20)10-3-2-4-11-14(10)19-15(18-11)12-7-9-5-6-17-8-13(9)22-12/h2-4,7,17H,5-6,8H2,1H3,(H,18,19)
InChIKeyKOLFZILOOTZSTP-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.72
Rot. Bonds2

About methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate

methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate (PubChem CID 141466209) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
PubChem CID141466209
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Namemethyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3cc4c(s3)CNCC4)nc12
InChIInChI=1S/C16H15N3O2S/c1-21-16(20)10-3-2-4-11-14(10)19-15(18-11)12-7-9-5-6-17-8-13(9)22-12/h2-4,7,17H,5-6,8H2,1H3,(H,18,19)
InChIKeyKOLFZILOOTZSTP-UHFFFAOYSA-N
XLogP2.72
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-(5-ethylthiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357561
methyl 2-(4-methoxythiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357609
methyl 2-(3,4-dichlorophenyl)-1H-benzimidazole-4-carboxylate
CID 115357533
methyl 2-(4-fluoro-3-methylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357577
methyl 2-formyl-1H-benzimidazole-4-carboxylate
CID 18354851
methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
CID 67201064
methyl 2-(2-ethylphenyl)-1H-benzimidazole-4-carboxylate
CID 115357707
methyl 2-[(1S)-1-hydroxyethyl]-1H-benzimidazole-4-carboxylate
CID 115357702
4-methoxycarbonyl-1H-benzimidazole-2-carboxylic acid
CID 18354914
methyl 2-(5-bromofuran-2-yl)-1H-benzimidazole-4-carboxylate
CID 113293389
methyl 2-(4-chloro-2-oxo-1H-pyridin-3-yl)-1H-benzimidazole-4-carboxylate
CID 136502034
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate (CID 141466209) is methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3cc4c(s3)CNCC4)nc12.
What is the InChIKey of methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate?
The InChIKey is KOLFZILOOTZSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-21-16(20)10-3-2-4-11-14(10)19-15(18-11)12-7-9-5-6-17-8-13(9)22-12/h2-4,7,17H,5-6,8H2,1H3,(H,18,19).
What are the key properties of methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate?
methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 141466209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).