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

C18H18FN3O2S — CID 141466117

IUPACmethyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate
SMILESCCn1c(-c2cc3c(s2)CNCC3)nc2c(C(=O)OC)cc(F)cc21
InChIInChI=1S/C18H18FN3O2S/c1-3-22-13-8-11(19)7-12(18(23)24-2)16(13)21-17(22)14-6-10-4-5-20-9-15(10)25-14/h6-8,20H,3-5,9H2,1-2H3
InChIKeyRWMBDCCAIXJVQB-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.36
Rot. Bonds3

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

methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate (PubChem CID 141466117) has the molecular formula C18H18FN3O2S and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate
PubChem CID141466117
Molecular FormulaC18H18FN3O2S
Molecular Weight359.43 g/mol
Exact Mass359.11
IUPAC Namemethyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate
SMILESCCn1c(-c2cc3c(s2)CNCC3)nc2c(C(=O)OC)cc(F)cc21
InChIInChI=1S/C18H18FN3O2S/c1-3-22-13-8-11(19)7-12(18(23)24-2)16(13)21-17(22)14-6-10-4-5-20-9-15(10)25-14/h6-8,20H,3-5,9H2,1-2H3
InChIKeyRWMBDCCAIXJVQB-UHFFFAOYSA-N
XLogP3.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate?
The IUPAC name of methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate (CID 141466117) is methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate?
The canonical SMILES for methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate is CCn1c(-c2cc3c(s2)CNCC3)nc2c(C(=O)OC)cc(F)cc21.
What is the InChIKey of methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate?
The InChIKey is RWMBDCCAIXJVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S/c1-3-22-13-8-11(19)7-12(18(23)24-2)16(13)21-17(22)14-6-10-4-5-20-9-15(10)25-14/h6-8,20H,3-5,9H2,1-2H3.
What are the key properties of methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate?
methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxylate is sourced from PubChem (CID 141466117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).