[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone

C27H23NO4S — CID 100817059

IUPAC[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone
SMILESCOc1ccc(OC)c(C(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccccc3)c2C)c1
InChIInChI=1S/C27H23NO4S/c1-17-23(25(30)21-16-20(31-2)14-15-22(21)32-3)27(28-19-12-8-5-9-13-19)33-26(17)24(29)18-10-6-4-7-11-18/h4-16,28H,1-3H3
InChIKeyFBMNMWSVLCAZEL-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.28
Rot. Bonds8

About [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone

[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone (PubChem CID 100817059) has the molecular formula C27H23NO4S and a molecular weight of 457.55 g/mol. Its IUPAC name is [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone
PubChem CID100817059
Molecular FormulaC27H23NO4S
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Name[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone
SMILESCOc1ccc(OC)c(C(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccccc3)c2C)c1
InChIInChI=1S/C27H23NO4S/c1-17-23(25(30)21-16-20(31-2)14-15-22(21)32-3)27(28-19-12-8-5-9-13-19)33-26(17)24(29)18-10-6-4-7-11-18/h4-16,28H,1-3H3
InChIKeyFBMNMWSVLCAZEL-UHFFFAOYSA-N
XLogP6.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-benzoyl-2-(5-chloro-2-methoxyanilino)-4-methylthiophen-3-yl]ethanone
CID 141302118
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
ethyl 2-anilino-4-methyl-5-(4-phenylbenzoyl)thiophene-3-carboxylate
CID 2324637
(2-chlorophenyl)-(2,5-dimethoxyphenyl)methanone
CID 623894
[3-amino-5-(3-methoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-phenylmethanone
CID 46350845
methyl 2-benzamido-5-[(2,5-dimethoxyphenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064928
(5-bromo-2-methylphenyl)-(2,5-dimethoxyphenyl)methanone
CID 65306184
methyl 2-benzamido-5-benzoyl-4-methylthiophene-3-carboxylate
CID 982691
(2,5-dimethoxyphenyl)-(2-iodophenyl)methanone
CID 15888023
(2,5-dimethoxyphenyl)-naphthalen-1-ylmethanone
CID 146006285
(2,5-dimethoxyphenyl)-(3-iodophenyl)methanone
CID 43337349
methyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[(2-methoxybenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 17064901

Frequently Asked Questions

What is the IUPAC name of [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone?
The IUPAC name of [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone (CID 100817059) is [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone.
What is the SMILES notation for [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone?
The canonical SMILES for [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone is COc1ccc(OC)c(C(=O)c2c(Nc3ccccc3)sc(C(=O)c3ccccc3)c2C)c1.
What is the InChIKey of [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone?
The InChIKey is FBMNMWSVLCAZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO4S/c1-17-23(25(30)21-16-20(31-2)14-15-22(21)32-3)27(28-19-12-8-5-9-13-19)33-26(17)24(29)18-10-6-4-7-11-18/h4-16,28H,1-3H3.
What are the key properties of [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone?
[5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone has a molecular weight of 457.55 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-anilino-4-(2,5-dimethoxybenzoyl)-3-methylthiophen-2-yl]-phenylmethanone is sourced from PubChem (CID 100817059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).