tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C22H24FN3O4S — CID 141466121

IUPACtert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CN(C(=O)OC(C)(C)C)C(C)C4)nc12
InChIInChI=1S/C22H24FN3O4S/c1-11-6-12-7-16(31-17(12)10-26(11)21(28)30-22(2,3)4)19-24-15-9-13(23)8-14(18(15)25-19)20(27)29-5/h7-9,11H,6,10H2,1-5H3,(H,24,25)
InChIKeyIGBSHBIMDLYETK-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.90
Rot. Bonds2

About tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 141466121) has the molecular formula C22H24FN3O4S and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID141466121
Molecular FormulaC22H24FN3O4S
Molecular Weight445.52 g/mol
Exact Mass445.15
IUPAC Nametert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CN(C(=O)OC(C)(C)C)C(C)C4)nc12
InChIInChI=1S/C22H24FN3O4S/c1-11-6-12-7-16(31-17(12)10-26(11)21(28)30-22(2,3)4)19-24-15-9-13(23)8-14(18(15)25-19)20(27)29-5/h7-9,11H,6,10H2,1-5H3,(H,24,25)
InChIKeyIGBSHBIMDLYETK-UHFFFAOYSA-N
XLogP4.90
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466148
tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridine-6-carboxylate
CID 141466172
methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
CID 141466209
2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridine-6-carboxylic acid
CID 175049603
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718
tert-butyl (5S)-2-(azetidin-3-yl)-5-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 175916600
tert-butyl 2-(azetidin-3-yl)-5-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 168837754
methyl 2-(1-fluorosulfanyl-5-methyl-4,5,6,7-tetrahydroindazol-3-yl)-6-(methylamino)-1H-benzimidazole-4-carboxylate
CID 156530210
5-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 165143086
tert-butyl 2-acetamido-3,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 145201782
tert-butyl (3R)-8-fluoro-3-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate
CID 95757300

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 141466121) is tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is COC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)CN(C(=O)OC(C)(C)C)C(C)C4)nc12.
What is the InChIKey of tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is IGBSHBIMDLYETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O4S/c1-11-6-12-7-16(31-17(12)10-26(11)21(28)30-22(2,3)4)19-24-15-9-13(23)8-14(18(15)25-19)20(27)29-5/h7-9,11H,6,10H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 141466121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).