4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide

C23H17BrClN3O3S2 — CID 2359846

IUPAC4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide
SMILESCOc1ccc(Nc2sc(C(=O)c3ccc(Br)s3)c(N)c2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17BrClN3O3S2/c1-31-15-8-6-14(7-9-15)28-23-18(22(30)27-13-4-2-12(25)3-5-13)19(26)21(33-23)20(29)16-10-11-17(24)32-16/h2-11,28H,26H2,1H3,(H,27,30)
InChIKeyPCHLZZOOHZGIQL-UHFFFAOYSA-N
MW562.90 g/mol
LogP7.04
Rot. Bonds7

About 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide

4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide (PubChem CID 2359846) has the molecular formula C23H17BrClN3O3S2 and a molecular weight of 562.90 g/mol. Its IUPAC name is 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide.

Molecular Properties

Compound Name4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide
PubChem CID2359846
Molecular FormulaC23H17BrClN3O3S2
Molecular Weight562.90 g/mol
Exact Mass560.96
IUPAC Name4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide
SMILESCOc1ccc(Nc2sc(C(=O)c3ccc(Br)s3)c(N)c2C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17BrClN3O3S2/c1-31-15-8-6-14(7-9-15)28-23-18(22(30)27-13-4-2-12(25)3-5-13)19(26)21(33-23)20(29)16-10-11-17(24)32-16/h2-11,28H,26H2,1H3,(H,27,30)
InChIKeyPCHLZZOOHZGIQL-UHFFFAOYSA-N
XLogP7.04
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.90
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-bromothiophene-2-carbonyl)amino]-3-(4-methoxyphenyl)urea
CID 25226709
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide
CID 170995344
[3-amino-5-(4-ethoxyanilino)-4-(4-methoxyphenyl)sulfonylthiophen-2-yl]-(4-chlorophenyl)methanone
CID 46350855
N-(4-chlorophenyl)-4-(4-methoxyphenoxy)benzamide
CID 16651140
5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide
CID 71530872
3-amino-4-(1,3-benzothiazol-2-yl)-5-(4-chloroanilino)-N-(3,5-dimethoxyphenyl)thiophene-2-carboxamide
CID 2353166
5-bromo-N'-(4-methoxybenzoyl)thiophene-2-carbohydrazide
CID 26662523
[3-amino-4-(4-chlorophenyl)sulfonyl-5-(3,4-dimethylanilino)thiophen-2-yl]-(4-methoxyphenyl)methanone
CID 46350977
4-amino-5-(2,4-dimethylbenzoyl)-2-(2-methoxyanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
CID 20932234
(5-bromothiophen-2-yl)-(6-methoxynaphthalen-2-yl)methanone
CID 63491329
5-tert-butyl-N-(4-methoxyphenyl)thiophene-2-carboxamide
CID 2741497

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide?
The IUPAC name of 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide (CID 2359846) is 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide.
What is the SMILES notation for 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide?
The canonical SMILES for 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide is COc1ccc(Nc2sc(C(=O)c3ccc(Br)s3)c(N)c2C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide?
The InChIKey is PCHLZZOOHZGIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrClN3O3S2/c1-31-15-8-6-14(7-9-15)28-23-18(22(30)27-13-4-2-12(25)3-5-13)19(26)21(33-23)20(29)16-10-11-17(24)32-16/h2-11,28H,26H2,1H3,(H,27,30).
What are the key properties of 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide?
4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide has a molecular weight of 562.90 g/mol, XLogP of 7.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide is sourced from PubChem (CID 2359846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).