5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane

C17H16NO5PS — CID 159120234

IUPAC5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane
SMILESCC(NC(=O)c1cc(C(=O)O)cc(C(=O)O)c1)c1ccccc1.P=S
InChIInChI=1S/C17H15NO5.HPS/c1-10(11-5-3-2-4-6-11)18-15(19)12-7-13(16(20)21)9-14(8-12)17(22)23;1-2/h2-10H,1H3,(H,18,19)(H,20,21)(H,22,23);1H
InChIKeyKFPIETXRQKIDNU-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.17
Rot. Bonds5

About 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane

5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane (PubChem CID 159120234) has the molecular formula C17H16NO5PS and a molecular weight of 377.36 g/mol. Its IUPAC name is 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane.

Molecular Properties

Compound Name5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane
PubChem CID159120234
Molecular FormulaC17H16NO5PS
Molecular Weight377.36 g/mol
Exact Mass377.05
IUPAC Name5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane
SMILESCC(NC(=O)c1cc(C(=O)O)cc(C(=O)O)c1)c1ccccc1.P=S
InChIInChI=1S/C17H15NO5.HPS/c1-10(11-5-3-2-4-6-11)18-15(19)12-7-13(16(20)21)9-14(8-12)17(22)23;1-2/h2-10H,1H3,(H,18,19)(H,20,21)(H,22,23);1H
InChIKeyKFPIETXRQKIDNU-UHFFFAOYSA-N
XLogP3.17
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(sulfanyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoic acid
CID 88881280
3,4,5-trifluoro-N-(1-phenylethyl)benzamide
CID 63188112
1-N-butan-2-yl-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051451
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
N-[(1S)-1-phenylethyl]-4-[(E)-3-[4-[[(1S)-1-phenylethyl]carbamoyl]phenyl]but-2-en-2-yl]benzamide
CID 118604265
N-[(1R)-1-phenylethyl]naphthalene-2-carboxamide
CID 814202
3,5-dimethoxy-4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 2557457
N-[(1R)-1-phenylethyl]pyridine-4-carboxamide
CID 730033
3-iodo-N-[(1R)-1-phenylethyl]benzamide
CID 1101324
4-(1-phenylethylcarbamoyl)pyridine-2-carboxylic acid
CID 115730036
1-N-(2-methylpropyl)-3-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 109051265
3,5-dichloro-4-methoxy-N-[(1R)-1-phenylethyl]benzamide
CID 9033034

Frequently Asked Questions

What is the IUPAC name of 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane?
The IUPAC name of 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane (CID 159120234) is 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane.
What is the SMILES notation for 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane?
The canonical SMILES for 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane is CC(NC(=O)c1cc(C(=O)O)cc(C(=O)O)c1)c1ccccc1.P=S.
What is the InChIKey of 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane?
The InChIKey is KFPIETXRQKIDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5.HPS/c1-10(11-5-3-2-4-6-11)18-15(19)12-7-13(16(20)21)9-14(8-12)17(22)23;1-2/h2-10H,1H3,(H,18,19)(H,20,21)(H,22,23);1H.
What are the key properties of 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane?
5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane has a molecular weight of 377.36 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-phenylethylcarbamoyl)benzene-1,3-dicarboxylic acid;sulfanylidenephosphane is sourced from PubChem (CID 159120234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).