N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide

C20H17N3O3S — CID 16500025

IUPACN-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nc4ccccc4n3C)cc(=O)oc2c1
InChIInChI=1S/C20H17N3O3S/c1-12(24)21-14-7-8-15-13(9-19(25)26-18(15)10-14)11-27-20-22-16-5-3-4-6-17(16)23(20)2/h3-10H,11H2,1-2H3,(H,21,24)
InChIKeyZQPYGNAAVVDTRZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.93
Rot. Bonds4

About N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide

N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide (PubChem CID 16500025) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
PubChem CID16500025
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC NameN-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
SMILESCC(=O)Nc1ccc2c(CSc3nc4ccccc4n3C)cc(=O)oc2c1
InChIInChI=1S/C20H17N3O3S/c1-12(24)21-14-7-8-15-13(9-19(25)26-18(15)10-14)11-27-20-22-16-5-3-4-6-17(16)23(20)2/h3-10H,11H2,1-2H3,(H,21,24)
InChIKeyZQPYGNAAVVDTRZ-UHFFFAOYSA-N
XLogP3.93
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Coumarin 30
CID 100335
Coumarin 7
CID 94381
1H-Benzimidazolium, 2-(7-(diethylamino)-2-oxo-2H-1-benzopyran-3-yl)-1,3-dimethyl-, chloride (1:1)
CID 169053
2-(1-acetylbenzimidazol-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1273164
N-benzyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 1387415
2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1400028
2-[1-[2-(3-Methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetamide
CID 720871
3-[2-(2-o-Tolyloxy-ethylsulfanyl)-benzoimidazol-1-yl]-propionic acid
CID 2772724
3-(1H-benzo[d]imidazol-2-yl)-7-(piperazin-1-yl)-2H-chromen-2-one
CID 89657102
2-(5-Methoxy-1H-benzoimidazol-2-ylsulfanyl)-N-phenethyl-acetamide
CID 742369
7H-(1)Benzopyrano(3',2':3,4)pyrido(1,2-a)benzimidazole-6-carbonitrile, 3-(diethylamino)-7-oxo-
CID 104184
N-Benzyl-2-(6-methoxy-1H-benzoimidazol-2-ylsulfanyl)-acetamide
CID 1075619

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The IUPAC name of N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide (CID 16500025) is N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide.
What is the SMILES notation for N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The canonical SMILES for N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide is CC(=O)Nc1ccc2c(CSc3nc4ccccc4n3C)cc(=O)oc2c1.
What is the InChIKey of N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
The InChIKey is ZQPYGNAAVVDTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c1-12(24)21-14-7-8-15-13(9-19(25)26-18(15)10-14)11-27-20-22-16-5-3-4-6-17(16)23(20)2/h3-10H,11H2,1-2H3,(H,21,24).
What are the key properties of N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide?
N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide has a molecular weight of 379.44 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide is sourced from PubChem (CID 16500025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).