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

C27H34FN5O5S — CID 145215434

IUPACtert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)C1c2sc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34FN5O5S/c1-13(30-24(35)37-26(2,3)4)20-21-14(8-9-33(20)25(36)38-27(5,6)7)10-18(39-21)23-31-17-12-15(28)11-16(22(29)34)19(17)32-23/h10-13,20H,8-9H2,1-7H3,(H2,29,34)(H,30,35)(H,31,32)
InChIKeyFPZDHJUUSUOZBH-UHFFFAOYSA-N
MW559.66 g/mol
LogP5.28
Rot. Bonds4

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

tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 145215434) has the molecular formula C27H34FN5O5S and a molecular weight of 559.66 g/mol. Its IUPAC name is tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID145215434
Molecular FormulaC27H34FN5O5S
Molecular Weight559.66 g/mol
Exact Mass559.23
IUPAC Nametert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(NC(=O)OC(C)(C)C)C1c2sc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34FN5O5S/c1-13(30-24(35)37-26(2,3)4)20-21-14(8-9-33(20)25(36)38-27(5,6)7)10-18(39-21)23-31-17-12-15(28)11-16(22(29)34)19(17)32-23/h10-13,20H,8-9H2,1-7H3,(H2,29,34)(H,30,35)(H,31,32)
InChIKeyFPZDHJUUSUOZBH-UHFFFAOYSA-N
XLogP5.28
TPSA139.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

6-fluoro-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 137348704
6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 137348705
6-methyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466120
2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466122
6-Fluoro-1-methyl-2-[7-(2-methylpropyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]benzimidazole-4-carboxamide
CID 141466124
2-(7-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
CID 141466125
2-(7-Tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1-methylbenzimidazole-4-carboxamide
CID 141466137
1-Ethyl-6-fluoro-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)benzimidazole-4-carboxamide
CID 141466145
6-fluoro-2-(3-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466149
2-(7-cyclopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
CID 141466151
2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
CID 141466159
6-fluoro-2-(6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1H-benzimidazole-4-carboxamide
CID 141466167

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 145215434) is tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(NC(=O)OC(C)(C)C)C1c2sc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is FPZDHJUUSUOZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5O5S/c1-13(30-24(35)37-26(2,3)4)20-21-14(8-9-33(20)25(36)38-27(5,6)7)10-18(39-21)23-31-17-12-15(28)11-16(22(29)34)19(17)32-23/h10-13,20H,8-9H2,1-7H3,(H2,29,34)(H,30,35)(H,31,32).
What are the key properties of tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 559.66 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-carbamoyl-6-fluoro-1H-benzimidazol-2-yl)-7-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 145215434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).