[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate

C17H18N2O5S — CID 3905587

IUPAC[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CCCOc1ccccc1
InChIInChI=1S/C17H18N2O5S/c18-16(22)13-8-10-25-17(13)19-14(20)11-24-15(21)7-4-9-23-12-5-2-1-3-6-12/h1-3,5-6,8,10H,4,7,9,11H2,(H2,18,22)(H,19,20)
InChIKeyHZFIHVHKYQYUAH-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.19
Rot. Bonds9

About [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate

[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate (PubChem CID 3905587) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate.

Molecular Properties

Compound Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
PubChem CID3905587
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Name[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
SMILESNC(=O)c1ccsc1NC(=O)COC(=O)CCCOc1ccccc1
InChIInChI=1S/C17H18N2O5S/c18-16(22)13-8-10-25-17(13)19-14(20)11-24-15(21)7-4-9-23-12-5-2-1-3-6-12/h1-3,5-6,8,10H,4,7,9,11H2,(H2,18,22)(H,19,20)
InChIKeyHZFIHVHKYQYUAH-UHFFFAOYSA-N
XLogP2.19
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-phenoxyacetyl)amino]thiophene-3-carboxamide
CID 1246150
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4830446
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 2608578
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 8704814
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 3445289
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8983006
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-phenoxybutanoate
CID 7186275
[2-(2-carbamoylanilino)-2-oxoethyl] 4-(4-acetylphenoxy)butanoate
CID 7196596
methyl N-[2-(3-phenoxypropanoylamino)thiophene-3-carbonyl]carbamate
CID 7167057
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554569
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-phenoxybutanoate
CID 7186295
2-(4-chlorobutanoylamino)thiophene-3-carboxamide
CID 63309353

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The IUPAC name of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate (CID 3905587) is [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate.
What is the SMILES notation for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The canonical SMILES for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate is NC(=O)c1ccsc1NC(=O)COC(=O)CCCOc1ccccc1.
What is the InChIKey of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
The InChIKey is HZFIHVHKYQYUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c18-16(22)13-8-10-25-17(13)19-14(20)11-24-15(21)7-4-9-23-12-5-2-1-3-6-12/h1-3,5-6,8,10H,4,7,9,11H2,(H2,18,22)(H,19,20).
What are the key properties of [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate?
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate has a molecular weight of 362.41 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-phenoxybutanoate is sourced from PubChem (CID 3905587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).