2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide

C19H21FN4OS — CID 141466159

IUPAC2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESCC(C)(C)C1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIInChI=1S/C19H21FN4OS/c1-19(2,3)16-15-9(4-5-22-16)6-13(26-15)18-23-12-8-10(20)7-11(17(21)25)14(12)24-18/h6-8,16,22H,4-5H2,1-3H3,(H2,21,25)(H,23,24)
InChIKeyVRLLUDPWEDVARZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.76
Rot. Bonds2

About 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide

2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide (PubChem CID 141466159) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
PubChem CID141466159
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide
SMILESCC(C)(C)C1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21
InChIInChI=1S/C19H21FN4OS/c1-19(2,3)16-15-9(4-5-22-16)6-13(26-15)18-23-12-8-10(20)7-11(17(21)25)14(12)24-18/h6-8,16,22H,4-5H2,1-3H3,(H2,21,25)(H,23,24)
InChIKeyVRLLUDPWEDVARZ-UHFFFAOYSA-N
XLogP3.76
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide (CID 141466159) is 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide is CC(C)(C)C1NCCc2cc(-c3nc4c(C(N)=O)cc(F)cc4[nH]3)sc21.
What is the InChIKey of 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide?
The InChIKey is VRLLUDPWEDVARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-19(2,3)16-15-9(4-5-22-16)6-13(26-15)18-23-12-8-10(20)7-11(17(21)25)14(12)24-18/h6-8,16,22H,4-5H2,1-3H3,(H2,21,25)(H,23,24).
What are the key properties of 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide?
2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide has a molecular weight of 372.47 g/mol, XLogP of 3.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-tert-butyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-6-fluoro-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 141466159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).