2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid

C15H12N2O4S — CID 91367020

IUPAC2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(C#Cc2cc(C(=O)O)c(NC(N)=O)s2)cc1
InChIInChI=1S/C15H12N2O4S/c1-21-10-5-2-9(3-6-10)4-7-11-8-12(14(18)19)13(22-11)17-15(16)20/h2-3,5-6,8H,1H3,(H,18,19)(H3,16,17,20)
InChIKeyRDMSCGPDXNQPIU-UHFFFAOYSA-N
MW316.34 g/mol
LogP2.35
Rot. Bonds3

About 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid

2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid (PubChem CID 91367020) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid
PubChem CID91367020
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid
SMILESCOc1ccc(C#Cc2cc(C(=O)O)c(NC(N)=O)s2)cc1
InChIInChI=1S/C15H12N2O4S/c1-21-10-5-2-9(3-6-10)4-7-11-8-12(14(18)19)13(22-11)17-15(16)20/h2-3,5-6,8H,1H3,(H,18,19)(H3,16,17,20)
InChIKeyRDMSCGPDXNQPIU-UHFFFAOYSA-N
XLogP2.35
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide
CID 142840319
2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid
CID 91606334
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54583604
2-[(4-methoxybenzoyl)amino]-5-methylthiophene-3-carboxylic acid
CID 760013
methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate
CID 25138006
5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 71615327
methyl 2-[[3-bromo-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl]amino]-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylate
CID 155678338
2-(carbamoylamino)-5-(4-methoxyphenyl)-N-(2-phenoxyethyl)thiophene-3-carboxamide
CID 11560615
2-(carbamoylamino)-N-(2-methoxyethyl)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11624450
N-(2-aminoethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11624156
[3-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)thiophen-2-yl]urea
CID 11494523

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid?
The IUPAC name of 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid (CID 91367020) is 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid is COc1ccc(C#Cc2cc(C(=O)O)c(NC(N)=O)s2)cc1.
What is the InChIKey of 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid?
The InChIKey is RDMSCGPDXNQPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-21-10-5-2-9(3-6-10)4-7-11-8-12(14(18)19)13(22-11)17-15(16)20/h2-3,5-6,8H,1H3,(H,18,19)(H3,16,17,20).
What are the key properties of 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid?
2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 2.35, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 91367020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).