4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid

C20H26N2O3S — CID 53052986

IUPAC4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(=O)O)cc1NC(=O)c1cccs1
InChIInChI=1S/C20H26N2O3S/c1-13(2)11-22(12-14(3)4)17-8-7-15(20(24)25)10-16(17)21-19(23)18-6-5-9-26-18/h5-10,13-14H,11-12H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyJSLCXSZLTDZXJQ-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.82
Rot. Bonds8

About 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid

4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid (PubChem CID 53052986) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
PubChem CID53052986
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Name4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(=O)O)cc1NC(=O)c1cccs1
InChIInChI=1S/C20H26N2O3S/c1-13(2)11-22(12-14(3)4)17-8-7-15(20(24)25)10-16(17)21-19(23)18-6-5-9-26-18/h5-10,13-14H,11-12H2,1-4H3,(H,21,23)(H,24,25)
InChIKeyJSLCXSZLTDZXJQ-UHFFFAOYSA-N
XLogP4.82
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052985
4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
CID 53052961
2-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192813
N-[2-chloro-5-(6-methylheptan-2-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 43005371
4-(4-propylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoic acid
CID 46285334
N-[2-chloro-5-[2-(diethylamino)ethyl-(2-methylpropyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60557294
4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
CID 102561133
N-[2-chloro-5-[2-(methylamino)propylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 120827309
4-methyl-3-(thiophene-2-carbonylamino)benzoate
CID 5122270
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[2-chloro-5-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 55666154
N-[7-(diethylamino)-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl]thiophene-2-carboxamide
CID 50792193

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid (CID 53052986) is 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid is CC(C)CN(CC(C)C)c1ccc(C(=O)O)cc1NC(=O)c1cccs1.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid?
The InChIKey is JSLCXSZLTDZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-13(2)11-22(12-14(3)4)17-8-7-15(20(24)25)10-16(17)21-19(23)18-6-5-9-26-18/h5-10,13-14H,11-12H2,1-4H3,(H,21,23)(H,24,25).
What are the key properties of 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid?
4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid has a molecular weight of 374.51 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid is sourced from PubChem (CID 53052986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).