[5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid

C21H18N4O3S — CID 91377918

IUPAC[5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid
SMILESCc1c(Cc2ccc(C(=O)N(N)c3ccccc3)cc2)sc(NC(=O)O)c1C#N
InChIInChI=1S/C21H18N4O3S/c1-13-17(12-22)19(24-21(27)28)29-18(13)11-14-7-9-15(10-8-14)20(26)25(23)16-5-3-2-4-6-16/h2-10,24H,11,23H2,1H3,(H,27,28)
InChIKeyAZWQIYGJLJQECP-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.13
Rot. Bonds5

About [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid

[5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid (PubChem CID 91377918) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid
PubChem CID91377918
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name[5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid
SMILESCc1c(Cc2ccc(C(=O)N(N)c3ccccc3)cc2)sc(NC(=O)O)c1C#N
InChIInChI=1S/C21H18N4O3S/c1-13-17(12-22)19(24-21(27)28)29-18(13)11-14-7-9-15(10-8-14)20(26)25(23)16-5-3-2-4-6-16/h2-10,24H,11,23H2,1H3,(H,27,28)
InChIKeyAZWQIYGJLJQECP-UHFFFAOYSA-N
XLogP4.13
TPSA119.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid?
The IUPAC name of [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid (CID 91377918) is [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid.
What is the SMILES notation for [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid?
The canonical SMILES for [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid is Cc1c(Cc2ccc(C(=O)N(N)c3ccccc3)cc2)sc(NC(=O)O)c1C#N.
What is the InChIKey of [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid?
The InChIKey is AZWQIYGJLJQECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c1-13-17(12-22)19(24-21(27)28)29-18(13)11-14-7-9-15(10-8-14)20(26)25(23)16-5-3-2-4-6-16/h2-10,24H,11,23H2,1H3,(H,27,28).
What are the key properties of [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid?
[5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid has a molecular weight of 406.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-[amino(phenyl)carbamoyl]phenyl]methyl]-3-cyano-4-methylthiophen-2-yl]carbamic acid is sourced from PubChem (CID 91377918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).