4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid

C18H22N2O3S — CID 53052985

IUPAC4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)cc1NC(=O)c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-3-5-10-20(4-2)15-9-8-13(18(22)23)12-14(15)19-17(21)16-7-6-11-24-16/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyKFEFJHLJBOOGAL-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.32
Rot. Bonds8

About 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid

4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid (PubChem CID 53052985) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
PubChem CID53052985
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
SMILESCCCCN(CC)c1ccc(C(=O)O)cc1NC(=O)c1cccs1
InChIInChI=1S/C18H22N2O3S/c1-3-5-10-20(4-2)15-9-8-13(18(22)23)12-14(15)19-17(21)16-7-6-11-24-16/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyKFEFJHLJBOOGAL-UHFFFAOYSA-N
XLogP4.32
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052986
4-(4-propylpiperazin-1-yl)-3-(thiophene-2-carbonylamino)benzoic acid
CID 46285334
3-[(2-chlorobenzoyl)amino]-4-(diethylamino)benzoic acid
CID 53052827
N-[7-(diethylamino)-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl]thiophene-2-carboxamide
CID 50792193
2-(dipropylamino)-5-(thiophene-2-carbonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060548
4-[2-(dimethylamino)ethyl-ethylamino]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292396
4-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
CID 20930227
4-(dipropylamino)-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292359
N-[4-[ethyl(phenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 2981018
4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055811
4-methyl-3-(thiophene-2-carbonylamino)benzoate
CID 5122270
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid?
The IUPAC name of 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid (CID 53052985) is 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid is CCCCN(CC)c1ccc(C(=O)O)cc1NC(=O)c1cccs1.
What is the InChIKey of 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid?
The InChIKey is KFEFJHLJBOOGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-5-10-20(4-2)15-9-8-13(18(22)23)12-14(15)19-17(21)16-7-6-11-24-16/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid?
4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid has a molecular weight of 346.45 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(ethyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid is sourced from PubChem (CID 53052985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).