[6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate

C29H23NO5S — CID 162665750

IUPAC[6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
SMILESCOc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1
InChIInChI=1S/C29H23NO5S/c1-17-7-4-5-8-22(17)28(32)30-29-27(25-9-6-14-36-25)26-23(34-18(2)31)15-20(16-24(26)35-29)19-10-12-21(33-3)13-11-19/h4-16H,1-3H3,(H,30,32)
InChIKeyKFIFBXUHWWIHKN-UHFFFAOYSA-N
MW497.57 g/mol
LogP7.32
Rot. Bonds6

About [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate

[6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate (PubChem CID 162665750) has the molecular formula C29H23NO5S and a molecular weight of 497.57 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
PubChem CID162665750
Molecular FormulaC29H23NO5S
Molecular Weight497.57 g/mol
Exact Mass497.13
IUPAC Name[6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
SMILESCOc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1
InChIInChI=1S/C29H23NO5S/c1-17-7-4-5-8-22(17)28(32)30-29-27(25-9-6-14-36-25)26-23(34-18(2)31)15-20(16-24(26)35-29)19-10-12-21(33-3)13-11-19/h4-16H,1-3H3,(H,30,32)
InChIKeyKFIFBXUHWWIHKN-UHFFFAOYSA-N
XLogP7.32
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-benzamido-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
CID 162663805
[2-[(3-fluorobenzoyl)amino]-6-(4-methoxyphenyl)-3-thiophen-2-yl-1-benzofuran-4-yl] acetate
CID 162668698
4-methoxy-N-(8-methyl-4-oxo-3-thiophen-2-ylchromen-2-yl)benzamide
CID 7693156
(2-methyl-4-thiophen-2-ylphenyl) acetate
CID 174371049
(4-thiophen-2-ylphenyl) acetate
CID 18387761
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylbenzamide
CID 3260995
N-(3,5-dimethoxyphenyl)-2-methylbenzamide
CID 9096893
N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-2-methylbenzamide
CID 7655700
[3-(4-methoxyphenyl)-4-[4-[(2-methylbenzoyl)amino]phenyl]-1-(3-methylphenyl)pyrazol-5-yl] acetate
CID 42837966
[3-[(2-methoxybenzoyl)amino]-2-oxochromen-7-yl] acetate
CID 15993112
2-methyl-N-(2-thiophen-2-ylimidazo[1,2-a]pyridin-3-yl)benzamide
CID 5141011
N-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 20875169

Frequently Asked Questions

What is the IUPAC name of [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The IUPAC name of [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate (CID 162665750) is [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate.
What is the SMILES notation for [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The canonical SMILES for [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate is COc1ccc(-c2cc(OC(C)=O)c3c(-c4cccs4)c(NC(=O)c4ccccc4C)oc3c2)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
The InChIKey is KFIFBXUHWWIHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO5S/c1-17-7-4-5-8-22(17)28(32)30-29-27(25-9-6-14-36-25)26-23(34-18(2)31)15-20(16-24(26)35-29)19-10-12-21(33-3)13-11-19/h4-16H,1-3H3,(H,30,32).
What are the key properties of [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate?
[6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate has a molecular weight of 497.57 g/mol, XLogP of 7.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)-2-[(2-methylbenzoyl)amino]-3-thiophen-2-yl-1-benzofuran-4-yl] acetate is sourced from PubChem (CID 162665750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).