3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

C17H18NO4S- — CID 4182215

IUPAC3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCCCOc1ccc(C(CC(=O)[O-])NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-9-22-13-7-5-12(6-8-13)14(11-16(19)20)18-17(21)15-4-3-10-23-15/h3-8,10,14H,2,9,11H2,1H3,(H,18,21)(H,19,20)/p-1
InChIKeyZFAQWHOUXQXPII-UHFFFAOYSA-M
MW332.40 g/mol
LogP2.15
Rot. Bonds8

About 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate

3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 4182215) has the molecular formula C17H18NO4S- and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
PubChem CID4182215
Molecular FormulaC17H18NO4S-
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate
SMILESCCCOc1ccc(C(CC(=O)[O-])NC(=O)c2cccs2)cc1
InChIInChI=1S/C17H19NO4S/c1-2-9-22-13-7-5-12(6-8-13)14(11-16(19)20)18-17(21)15-4-3-10-23-15/h3-8,10,14H,2,9,11H2,1H3,(H,18,21)(H,19,20)/p-1
InChIKeyZFAQWHOUXQXPII-UHFFFAOYSA-M
XLogP2.15
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[(3,4-dimethylbenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044672
(3R)-3-[(2-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298139
(3S)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298220
(3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044686
(3R)-3-(4-propan-2-yloxyphenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 1263207
(3S)-3-[(3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7044662
3-[(2-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 4182076
(3S)-3-benzamido-3-(4-propoxyphenyl)propanoic acid
CID 7044624
(3R)-3-[(2-chloro-5-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7300624
(3R)-3-phenyl-3-(thiophene-2-carbonylamino)propanoic acid
CID 969744
(3R)-3-[(4-methyl-3-nitrobenzoyl)amino]-3-(4-propoxyphenyl)propanoate
CID 7298152
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]thiophene-2-carboxamide
CID 93486739

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate (CID 4182215) is 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is CCCOc1ccc(C(CC(=O)[O-])NC(=O)c2cccs2)cc1.
What is the InChIKey of 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is ZFAQWHOUXQXPII-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO4S/c1-2-9-22-13-7-5-12(6-8-13)14(11-16(19)20)18-17(21)15-4-3-10-23-15/h3-8,10,14H,2,9,11H2,1H3,(H,18,21)(H,19,20)/p-1.
What are the key properties of 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate?
3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 332.40 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxyphenyl)-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 4182215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).