N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C30H23N5O4S — CID 67891586

IUPACN-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCS(=O)c1ccc(CNC(=O)c2cc(-c3ccoc3)cc3[nH]c(NC(=O)c4cc5ccccc5cn4)nc23)cc1
InChIInChI=1S/C30H23N5O4S/c1-40(38)23-8-6-18(7-9-23)15-32-28(36)24-12-22(21-10-11-39-17-21)14-25-27(24)34-30(33-25)35-29(37)26-13-19-4-2-3-5-20(19)16-31-26/h2-14,16-17H,15H2,1H3,(H,32,36)(H2,33,34,35,37)
InChIKeyUBRXCOKAOJUWIB-UHFFFAOYSA-N
MW549.61 g/mol
LogP5.29
Rot. Bonds7

About N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 67891586) has the molecular formula C30H23N5O4S and a molecular weight of 549.61 g/mol. Its IUPAC name is N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID67891586
Molecular FormulaC30H23N5O4S
Molecular Weight549.61 g/mol
Exact Mass549.15
IUPAC NameN-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCS(=O)c1ccc(CNC(=O)c2cc(-c3ccoc3)cc3[nH]c(NC(=O)c4cc5ccccc5cn4)nc23)cc1
InChIInChI=1S/C30H23N5O4S/c1-40(38)23-8-6-18(7-9-23)15-32-28(36)24-12-22(21-10-11-39-17-21)14-25-27(24)34-30(33-25)35-29(37)26-13-19-4-2-3-5-20(19)16-31-26/h2-14,16-17H,15H2,1H3,(H,32,36)(H2,33,34,35,37)
InChIKeyUBRXCOKAOJUWIB-UHFFFAOYSA-N
XLogP5.29
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.61
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 67891586) is N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CS(=O)c1ccc(CNC(=O)c2cc(-c3ccoc3)cc3[nH]c(NC(=O)c4cc5ccccc5cn4)nc23)cc1.
What is the InChIKey of N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is UBRXCOKAOJUWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O4S/c1-40(38)23-8-6-18(7-9-23)15-32-28(36)24-12-22(21-10-11-39-17-21)14-25-27(24)34-30(33-25)35-29(37)26-13-19-4-2-3-5-20(19)16-31-26/h2-14,16-17H,15H2,1H3,(H,32,36)(H2,33,34,35,37).
What are the key properties of N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 549.61 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(furan-3-yl)-4-[(4-methylsulfinylphenyl)methylcarbamoyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 67891586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).