2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

C24H20N4O2S — CID 3007955

IUPAC2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4cc(=O)c5ccccc5o4)s3)[nH]c2c1
InChIInChI=1S/C24H20N4O2S/c1-13(2)26-23(25)14-7-8-16-17(11-14)28-24(27-16)22-10-9-21(31-22)20-12-18(29)15-5-3-4-6-19(15)30-20/h3-13H,1-2H3,(H2,25,26)(H,27,28)
InChIKeySKYOHJSCQJPCFB-UHFFFAOYSA-N
MW428.52 g/mol
LogP5.18
Rot. Bonds4

About 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide

2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (PubChem CID 3007955) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
PubChem CID3007955
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4cc(=O)c5ccccc5o4)s3)[nH]c2c1
InChIInChI=1S/C24H20N4O2S/c1-13(2)26-23(25)14-7-8-16-17(11-14)28-24(27-16)22-10-9-21(31-22)20-12-18(29)15-5-3-4-6-19(15)30-20/h3-13H,1-2H3,(H2,25,26)(H,27,28)
InChIKeySKYOHJSCQJPCFB-UHFFFAOYSA-N
XLogP5.18
TPSA97.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[5-(5-carbamimidoylthiophen-2-yl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 145958597
N-[(5-chlorothiophen-2-yl)methyl]-2-[4-[2-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazole-5-carboxamide
CID 25192357
[4-[(Z)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]phenyl] thiophene-2-carboxylate
CID 5768774
methyl (E)-2-phenyl-3-[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]thiophen-2-yl]prop-2-enoate;hydrochloride
CID 25186264
2-[2-[3-[5-(4-methyl-1H-benzimidazol-2-yl)thiophen-2-yl]anilino]-2-oxoethoxy]benzamide
CID 44523578
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 25192216
2-[4-(4-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
CID 58961523
2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
CID 58961525
US11584756, Example S-27
CID 155457740
[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenyl] thiophene-2-carboxylate
CID 6008396
2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 71719451
N-cyclohexyl-2-(4-oxo-2-phenyl-chromen-6-yl)-3H-benzimidazole-5-carboxamidine
CID 4915608

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide (CID 3007955) is 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc(-c4cc(=O)c5ccccc5o4)s3)[nH]c2c1.
What is the InChIKey of 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
The InChIKey is SKYOHJSCQJPCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-13(2)26-23(25)14-7-8-16-17(11-14)28-24(27-16)22-10-9-21(31-22)20-12-18(29)15-5-3-4-6-19(15)30-20/h3-13H,1-2H3,(H2,25,26)(H,27,28).
What are the key properties of 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide?
2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide has a molecular weight of 428.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-oxochromen-2-yl)thiophen-2-yl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 3007955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).