2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid

C17H17NO3S — CID 120976864

IUPAC2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N(Cc1ccsc1)c1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(14-6-7-15(14)17(20)21)18(10-12-8-9-22-11-12)13-4-2-1-3-5-13/h1-5,8-9,11,14-15H,6-7,10H2,(H,20,21)
InChIKeyVUBWWSFDCIWTNW-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.39
Rot. Bonds5

About 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid

2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976864) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976864
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N(Cc1ccsc1)c1ccccc1
InChIInChI=1S/C17H17NO3S/c19-16(14-6-7-15(14)17(20)21)18(10-12-8-9-22-11-12)13-4-2-1-3-5-13/h1-5,8-9,11,14-15H,6-7,10H2,(H,20,21)
InChIKeyVUBWWSFDCIWTNW-UHFFFAOYSA-N
XLogP3.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 129466411
4-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674156
trans-(1S,3S)-3-amino-N-phenyl-N-(thiophen-3-ylmethyl)cyclopentane-1-carboxamide
CID 124591120
N-phenyl-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 119314158
(3S)-N-phenyl-N-(thiophen-3-ylmethyl)oxolane-3-carboxamide
CID 124592122
(3R)-N-phenyl-N-(thiophen-3-ylmethyl)oxolane-3-carboxamide
CID 124592121
(4S)-1-methyl-2-oxo-N-phenyl-N-(thiophen-3-ylmethyl)piperidine-4-carboxamide
CID 95331565
cis-(1R,2S)-2-[2-(N-[(1S,2S)-2-carboxycyclohexanecarbonyl]anilino)ethyl-phenylcarbamoyl]cyclohexane-1-carboxylic acid
CID 51863308
2-amino-N-phenyl-N-(thiophen-3-ylmethyl)pentanamide
CID 119314161
2-[ethyl(phenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360944
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-N-methyl-N-phenylacetamide
CID 60516192
N-benzyl-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
CID 75853875

Frequently Asked Questions

What is the IUPAC name of 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120976864) is 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N(Cc1ccsc1)c1ccccc1.
What is the InChIKey of 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is VUBWWSFDCIWTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(14-6-7-15(14)17(20)21)18(10-12-8-9-22-11-12)13-4-2-1-3-5-13/h1-5,8-9,11,14-15H,6-7,10H2,(H,20,21).
What are the key properties of 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl(thiophen-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).