2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid

C17H20N2O3S — CID 151025122

IUPAC2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid
SMILESCCCc1sc(NC(=O)c2ccc(CN)cc2)c(C(=O)O)c1C
InChIInChI=1S/C17H20N2O3S/c1-3-4-13-10(2)14(17(21)22)16(23-13)19-15(20)12-7-5-11(9-18)6-8-12/h5-8H,3-4,9,18H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLYWRDAYMAHLXNO-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.42
Rot. Bonds6

About 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid

2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid (PubChem CID 151025122) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid
PubChem CID151025122
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid
SMILESCCCc1sc(NC(=O)c2ccc(CN)cc2)c(C(=O)O)c1C
InChIInChI=1S/C17H20N2O3S/c1-3-4-13-10(2)14(17(21)22)16(23-13)19-15(20)12-7-5-11(9-18)6-8-12/h5-8H,3-4,9,18H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyLYWRDAYMAHLXNO-UHFFFAOYSA-N
XLogP3.42
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-bromobenzoyl)amino]-4-methyl-5-propylthiophene-3-carboxylate
CID 1106424
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
N-(3-carbamoyl-4-methyl-5-propylthiophen-2-yl)-1-benzofuran-2-carboxamide
CID 70985465
5-benzyl-2-[(4-tert-butylbenzoyl)amino]-4-methylthiophene-3-carboxamide
CID 1013520
4-(aminomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82546952
6-(3-fluoro-2-methylbenzoyl)-2-[(4-propylbenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylic acid
CID 10096694
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
4-[4-(aminomethyl)phenyl]-N-phenylbenzamide
CID 91665672
ethyl 5-methyl-2-[(4-methylbenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 2281503

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid?
The IUPAC name of 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid (CID 151025122) is 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid is CCCc1sc(NC(=O)c2ccc(CN)cc2)c(C(=O)O)c1C.
What is the InChIKey of 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid?
The InChIKey is LYWRDAYMAHLXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-3-4-13-10(2)14(17(21)22)16(23-13)19-15(20)12-7-5-11(9-18)6-8-12/h5-8H,3-4,9,18H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid?
2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)benzoyl]amino]-4-methyl-5-propylthiophene-3-carboxylic acid is sourced from PubChem (CID 151025122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).