2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid

C27H33N3O3S — CID 121469256

IUPAC2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid
SMILESCCCCN(CCCC)c1ccc(-c2sccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H33N3O3S/c1-4-6-15-30(16-7-5-2)24-13-10-20(25-22(26(31)32)14-17-34-25)18-23(24)29-27(33)28-21-11-8-19(3)9-12-21/h8-14,17-18H,4-7,15-16H2,1-3H3,(H,31,32)(H2,28,29,33)
InChIKeyVIGNBXWQORZRAO-UHFFFAOYSA-N
MW479.65 g/mol
LogP7.47
Rot. Bonds11

About 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid

2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid (PubChem CID 121469256) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid
PubChem CID121469256
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Name2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid
SMILESCCCCN(CCCC)c1ccc(-c2sccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H33N3O3S/c1-4-6-15-30(16-7-5-2)24-13-10-20(25-22(26(31)32)14-17-34-25)18-23(24)29-27(33)28-21-11-8-19(3)9-12-21/h8-14,17-18H,4-7,15-16H2,1-3H3,(H,31,32)(H2,28,29,33)
InChIKeyVIGNBXWQORZRAO-UHFFFAOYSA-N
XLogP7.47
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 57.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121474490
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
5-[4-[cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-2-methoxybenzoic acid
CID 121469140
3-[butyl(methyl)amino]-N-(4-methylphenyl)propanamide;oxalic acid
CID 171154464
4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052985
2-[butyl(ethyl)amino]-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807321
1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea
CID 144800454
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
CID 63549498
(E)-3-[4-(dibutylamino)-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]but-2-enoic acid
CID 147558885

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid (CID 121469256) is 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid is CCCCN(CCCC)c1ccc(-c2sccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid?
The InChIKey is VIGNBXWQORZRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-4-6-15-30(16-7-5-2)24-13-10-20(25-22(26(31)32)14-17-34-25)18-23(24)29-27(33)28-21-11-8-19(3)9-12-21/h8-14,17-18H,4-7,15-16H2,1-3H3,(H,31,32)(H2,28,29,33).
What are the key properties of 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid?
2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid has a molecular weight of 479.65 g/mol, XLogP of 7.47, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 121469256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).