1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid

C18H17NO3S — CID 54764226

IUPAC1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESNC(=O)c1ccc(-c2ccccc2SC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C18H17NO3S/c19-16(20)13-8-6-12(7-9-13)14-4-1-2-5-15(14)23-18(17(21)22)10-3-11-18/h1-2,4-9H,3,10-11H2,(H2,19,20)(H,21,22)
InChIKeyTVMXMGRVGRRPKH-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid

1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 54764226) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID54764226
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESNC(=O)c1ccc(-c2ccccc2SC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C18H17NO3S/c19-16(20)13-8-6-12(7-9-13)14-4-1-2-5-15(14)23-18(17(21)22)10-3-11-18/h1-2,4-9H,3,10-11H2,(H2,19,20)(H,21,22)
InChIKeyTVMXMGRVGRRPKH-UHFFFAOYSA-N
XLogP3.55
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid (CID 54764226) is 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid is NC(=O)c1ccc(-c2ccccc2SC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is TVMXMGRVGRRPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c19-16(20)13-8-6-12(7-9-13)14-4-1-2-5-15(14)23-18(17(21)22)10-3-11-18/h1-2,4-9H,3,10-11H2,(H2,19,20)(H,21,22).
What are the key properties of 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid?
1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 327.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-carbamoylphenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 54764226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).