N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C27H20N4O4S — CID 58190946

IUPACN-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Cc3ccc4c(c3)CS(=O)(=O)C4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H20N4O4S/c32-24(11-16-8-9-19-14-36(34,35)15-20(19)10-16)21-6-3-7-22-25(21)30-27(29-22)31-26(33)23-12-17-4-1-2-5-18(17)13-28-23/h1-10,12-13H,11,14-15H2,(H2,29,30,31,33)
InChIKeyBGLVCSPGVPQICI-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.22
Rot. Bonds5

About N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58190946) has the molecular formula C27H20N4O4S and a molecular weight of 496.55 g/mol. Its IUPAC name is N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58190946
Molecular FormulaC27H20N4O4S
Molecular Weight496.55 g/mol
Exact Mass496.12
IUPAC NameN-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESO=C(Nc1nc2c(C(=O)Cc3ccc4c(c3)CS(=O)(=O)C4)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C27H20N4O4S/c32-24(11-16-8-9-19-14-36(34,35)15-20(19)10-16)21-6-3-7-22-25(21)30-27(29-22)31-26(33)23-12-17-4-1-2-5-18(17)13-28-23/h1-10,12-13H,11,14-15H2,(H2,29,30,31,33)
InChIKeyBGLVCSPGVPQICI-UHFFFAOYSA-N
XLogP4.22
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58190946) is N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is O=C(Nc1nc2c(C(=O)Cc3ccc4c(c3)CS(=O)(=O)C4)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is BGLVCSPGVPQICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4O4S/c32-24(11-16-8-9-19-14-36(34,35)15-20(19)10-16)21-6-3-7-22-25(21)30-27(29-22)31-26(33)23-12-17-4-1-2-5-18(17)13-28-23/h1-10,12-13H,11,14-15H2,(H2,29,30,31,33).
What are the key properties of N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 496.55 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)acetyl]-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58190946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).