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

C30H26N6O6S2 — CID 142840319

IUPAC2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide
SMILESCOc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1.COc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIInChI=1S/2C15H13N3O3S/c2*1-21-10-5-2-9(3-6-10)4-7-11-8-12(13(16)19)14(22-11)18-15(17)20/h2*2-3,5-6,8H,1H3,(H2,16,19)(H3,17,18,20)
InChIKeyQOVGNAANNJGIAM-UHFFFAOYSA-N
MW630.71 g/mol
LogP3.49
Rot. Bonds6

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

2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide (PubChem CID 142840319) has the molecular formula C30H26N6O6S2 and a molecular weight of 630.71 g/mol. Its IUPAC name is 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide
PubChem CID142840319
Molecular FormulaC30H26N6O6S2
Molecular Weight630.71 g/mol
Exact Mass630.14
IUPAC Name2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide
SMILESCOc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1.COc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1
InChIInChI=1S/2C15H13N3O3S/c2*1-21-10-5-2-9(3-6-10)4-7-11-8-12(13(16)19)14(22-11)18-15(17)20/h2*2-3,5-6,8H,1H3,(H2,16,19)(H3,17,18,20)
InChIKeyQOVGNAANNJGIAM-UHFFFAOYSA-N
XLogP3.49
TPSA214.88 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-carboxylic acid
CID 91367020
2-(carbamoylamino)-5-[2-(4-fluorophenyl)ethynyl]thiophene-3-carboxylic acid
CID 91606334
methyl N-[3-[3-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]anilino]-3-oxopropyl]carbamate
CID 25138006
2-(carbamoylamino)-5-(2-cyclopropylethynyl)thiophene-3-carboxamide
CID 25137997
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
(2S)-2-[[4-[2-[4-carbamoyl-5-(carbamoylamino)thiophen-2-yl]ethynyl]phenyl]methylamino]-4-cyclopentyl-4-methylpentanoic acid
CID 66770035
[2-amino-5-[2-(4-methoxyphenyl)ethynyl]thiophen-3-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 54583604
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)-N-(2-methoxyethyl)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11624450
N-(2-aminoethyl)-2-(carbamoylamino)-5-(4-methoxyphenyl)thiophene-3-carboxamide
CID 11624156
(6-methoxy-3-methyl-1-benzothiophen-2-yl)urea
CID 143739797

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide?
The IUPAC name of 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide (CID 142840319) is 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide.
What is the SMILES notation for 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide?
The canonical SMILES for 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide is COc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1.COc1ccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cc1.
What is the InChIKey of 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide?
The InChIKey is QOVGNAANNJGIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13N3O3S/c2*1-21-10-5-2-9(3-6-10)4-7-11-8-12(13(16)19)14(22-11)18-15(17)20/h2*2-3,5-6,8H,1H3,(H2,16,19)(H3,17,18,20).
What are the key properties of 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide?
2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide has a molecular weight of 630.71 g/mol, XLogP of 3.49, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-5-[2-(4-methoxyphenyl)ethynyl]thiophene-3-carboxamide is sourced from PubChem (CID 142840319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).