5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide

C38H32N6O6S3 — CID 71530872

IUPAC5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide
SMILESCC(=O)c1sc(Nc2ccccc2)c(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4c(Nc5ccccc5)sc(C(C)=O)c4N)cc3)cc2)c1N
InChIInChI=1S/C38H32N6O6S3/c1-21(45)33-31(39)29(37(51-33)43-23-9-5-3-6-10-23)35(47)41-25-13-17-27(18-14-25)53(49,50)28-19-15-26(16-20-28)42-36(48)30-32(40)34(22(2)46)52-38(30)44-24-11-7-4-8-12-24/h3-20,43-44H,39-40H2,1-2H3,(H,41,47)(H,42,48)
InChIKeyMIIMBHJBLDTASS-UHFFFAOYSA-N
MW764.91 g/mol
LogP8.20
Rot. Bonds12

About 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide

5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide (PubChem CID 71530872) has the molecular formula C38H32N6O6S3 and a molecular weight of 764.91 g/mol. Its IUPAC name is 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide.

Molecular Properties

Compound Name5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide
PubChem CID71530872
Molecular FormulaC38H32N6O6S3
Molecular Weight764.91 g/mol
Exact Mass764.15
IUPAC Name5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide
SMILESCC(=O)c1sc(Nc2ccccc2)c(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4c(Nc5ccccc5)sc(C(C)=O)c4N)cc3)cc2)c1N
InChIInChI=1S/C38H32N6O6S3/c1-21(45)33-31(39)29(37(51-33)43-23-9-5-3-6-10-23)35(47)41-25-13-17-27(18-14-25)53(49,50)28-19-15-26(16-20-28)42-36(48)30-32(40)34(22(2)46)52-38(30)44-24-11-7-4-8-12-24/h3-20,43-44H,39-40H2,1-2H3,(H,41,47)(H,42,48)
InChIKeyMIIMBHJBLDTASS-UHFFFAOYSA-N
XLogP8.20
TPSA202.58 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500764.91
LogP ≤ 58.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

4-amino-2-anilino-5-benzoyl-N-[4-(dimethylamino)phenyl]thiophene-3-carboxamide
CID 170995344
4-amino-2-anilino-5-cyano-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]thiophene-3-carboxamide
CID 118710641
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-phenylthiophene-3-carboxamide
CID 5059448
1-(4-amino-2-anilino-5-tert-butylthiophen-3-yl)ethanone
CID 20811376
[3-amino-4-(benzenesulfonyl)-5-(4-methylanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350750
5-acetyl-4-amino-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]-2-(prop-2-enylamino)thiophene-3-carboxamide
CID 118710639
2-[[4-(benzenesulfonyl)phenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 88891408
[3-amino-5-anilino-4-(4-bromophenyl)sulfonylthiophen-2-yl]-(2,4-dimethylphenyl)methanone
CID 46350988
4-amino-5-(5-bromothiophene-2-carbonyl)-N-(4-chlorophenyl)-2-(4-methoxyanilino)thiophene-3-carboxamide
CID 2359846
4-amino-5-(4-fluorobenzoyl)-2-(2-methylanilino)-N-(4-methylphenyl)thiophene-3-carboxamide
CID 5059441
4-amino-2-anilino-5-(4-methoxybenzoyl)thiophene-3-carboxamide
CID 2380326
[3-amino-4-(benzenesulfonyl)-5-(4-chloroanilino)thiophen-2-yl]-(4-methylphenyl)methanone
CID 46350732

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide?
The IUPAC name of 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide (CID 71530872) is 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide.
What is the SMILES notation for 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide?
The canonical SMILES for 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide is CC(=O)c1sc(Nc2ccccc2)c(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)c4c(Nc5ccccc5)sc(C(C)=O)c4N)cc3)cc2)c1N.
What is the InChIKey of 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide?
The InChIKey is MIIMBHJBLDTASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N6O6S3/c1-21(45)33-31(39)29(37(51-33)43-23-9-5-3-6-10-23)35(47)41-25-13-17-27(18-14-25)53(49,50)28-19-15-26(16-20-28)42-36(48)30-32(40)34(22(2)46)52-38(30)44-24-11-7-4-8-12-24/h3-20,43-44H,39-40H2,1-2H3,(H,41,47)(H,42,48).
What are the key properties of 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide?
5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide has a molecular weight of 764.91 g/mol, XLogP of 8.20, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-[4-[4-[(5-acetyl-4-amino-2-anilinothiophene-3-carbonyl)amino]phenyl]sulfonylphenyl]-4-amino-2-anilinothiophene-3-carboxamide is sourced from PubChem (CID 71530872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).