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

C24H28FN3O4S — CID 141466148

IUPACtert-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
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C(C)C)N(C(=O)OC(C)(C)C)CC4)nc12
InChIInChI=1S/C24H28FN3O4S/c1-12(2)19-20-13(7-8-28(19)23(30)32-24(3,4)5)9-17(33-20)21-26-16-11-14(25)10-15(18(16)27-21)22(29)31-6/h9-12,19H,7-8H2,1-6H3,(H,26,27)
InChIKeySGPKDLNZNFAMJO-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.71
Rot. Bonds3

About 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

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 (PubChem CID 141466148) has the molecular formula C24H28FN3O4S and a molecular weight of 473.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID141466148
Molecular FormulaC24H28FN3O4S
Molecular Weight473.57 g/mol
Exact Mass473.18
IUPAC Nametert-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
SMILESCOC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C(C)C)N(C(=O)OC(C)(C)C)CC4)nc12
InChIInChI=1S/C24H28FN3O4S/c1-12(2)19-20-13(7-8-28(19)23(30)32-24(3,4)5)9-17(33-20)21-26-16-11-14(25)10-15(18(16)27-21)22(29)31-6/h9-12,19H,7-8H2,1-6H3,(H,26,27)
InChIKeySGPKDLNZNFAMJO-UHFFFAOYSA-N
XLogP5.71
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridine-6-carboxylate
CID 141466172
tert-butyl 2-formyl-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 141466164
6-fluoro-2-(7-propan-2-yl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466206
2-(6-fluoro-4-methoxycarbonyl-1H-benzimidazol-2-yl)-5,7-dihydro-4H-furo[2,3-c]pyridine-6-carboxylic acid
CID 175049603
methyl 2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxylate
CID 141466209
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl (1S)-6-bromo-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 135332742
tert-butyl 4-(2,2-difluoroethyl)-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazine-1-carboxylate
CID 175626264
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
methyl 2-(4-methoxythiophen-2-yl)-1H-benzimidazole-4-carboxylate
CID 115357609

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cc(F)cc2[nH]c(-c3cc4c(s3)C(C(C)C)N(C(=O)OC(C)(C)C)CC4)nc12.
What is the InChIKey of 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?
The InChIKey is SGPKDLNZNFAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4S/c1-12(2)19-20-13(7-8-28(19)23(30)32-24(3,4)5)9-17(33-20)21-26-16-11-14(25)10-15(18(16)27-21)22(29)31-6/h9-12,19H,7-8H2,1-6H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 473.57 g/mol, XLogP of 5.71, 3 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)-7-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 141466148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).