N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide

C16H16N2O2S — CID 81122394

IUPACN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)NCc1ccc(C#CCN)cc1
InChIInChI=1S/C16H16N2O2S/c1-20-14-8-10-21-15(14)16(19)18-11-13-6-4-12(5-7-13)3-2-9-17/h4-8,10H,9,11,17H2,1H3,(H,18,19)
InChIKeyZFPWVQSOISMAIA-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.00
Rot. Bonds4

About N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide (PubChem CID 81122394) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
PubChem CID81122394
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
SMILESCOc1ccsc1C(=O)NCc1ccc(C#CCN)cc1
InChIInChI=1S/C16H16N2O2S/c1-20-14-8-10-21-15(14)16(19)18-11-13-6-4-12(5-7-13)3-2-9-17/h4-8,10H,9,11,17H2,1H3,(H,18,19)
InChIKeyZFPWVQSOISMAIA-UHFFFAOYSA-N
XLogP2.00
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-aminoprop-1-ynyl)thiophen-2-yl]methyl]-3-methoxythiophene-2-carboxamide
CID 81119702
N-[(4-aminophenyl)methyl]-3-methoxythiophene-2-carboxamide
CID 81116990
3-chloro-N-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]thiophene-2-carboxamide
CID 80641037
3-methoxy-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]thiophene-2-carboxamide
CID 75477079
N-[[2-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide
CID 81121475
N-[5-(3-aminoprop-1-ynyl)-1,3-thiazol-2-yl]-3-methoxythiophene-2-carboxamide
CID 81118341
propyl N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]carbamate
CID 112738645
N-[2-(4-hydroxyphenyl)ethyl]-3-methoxythiophene-2-carboxamide
CID 78946123
methyl 2-hydroxy-3-[(3-methoxythiophene-2-carbonyl)amino]propanoate
CID 113344178
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methylpyridine-2-carboxamide
CID 62339830
3-(3-aminoprop-1-ynyl)-4-methoxy-N-(thiophen-3-ylmethyl)benzamide
CID 63244337
N-[(2S)-1-aminopropan-2-yl]-3-methoxythiophene-2-carboxamide
CID 120508214

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide?
The IUPAC name of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide (CID 81122394) is N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide is COc1ccsc1C(=O)NCc1ccc(C#CCN)cc1.
What is the InChIKey of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide?
The InChIKey is ZFPWVQSOISMAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-14-8-10-21-15(14)16(19)18-11-13-6-4-12(5-7-13)3-2-9-17/h4-8,10H,9,11,17H2,1H3,(H,18,19).
What are the key properties of N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide?
N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide has a molecular weight of 300.38 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-3-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81122394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).