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

C19H18FN3O2S — CID 141466119

IUPACmethyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C3CC3)NCC4)nc12
InChIInChI=1S/C19H18FN3O2S/c1-25-19(24)12-7-11(20)8-13-16(12)23-18(22-13)14-6-10-4-5-21-15(9-2-3-9)17(10)26-14/h6-9,15,21H,2-5H2,1H3,(H,22,23)
InChIKeyYJAAXXCYVVIFJF-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.81
Rot. Bonds3

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

methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate (PubChem CID 141466119) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate
PubChem CID141466119
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Namemethyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C3CC3)NCC4)nc12
InChIInChI=1S/C19H18FN3O2S/c1-25-19(24)12-7-11(20)8-13-16(12)23-18(22-13)14-6-10-4-5-21-15(9-2-3-9)17(10)26-14/h6-9,15,21H,2-5H2,1H3,(H,22,23)
InChIKeyYJAAXXCYVVIFJF-UHFFFAOYSA-N
XLogP3.81
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate (CID 141466119) is methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate is COC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C3CC3)NCC4)nc12.
What is the InChIKey of methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate?
The InChIKey is YJAAXXCYVVIFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-25-19(24)12-7-11(20)8-13-16(12)23-18(22-13)14-6-10-4-5-21-15(9-2-3-9)17(10)26-14/h6-9,15,21H,2-5H2,1H3,(H,22,23).
What are the key properties of methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate?
methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 141466119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).