N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide

C23H18ClN3O2S — CID 25382705

IUPACN-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
SMILESO=C(Cn1c(=S)[nH]c2ccccc2c1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O2S/c24-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)26-20(28)14-27-22(29)18-8-4-5-9-19(18)25-23(27)30/h1-13,21H,14H2,(H,25,30)(H,26,28)/t21-/m0/s1
InChIKeyVQPIDNGUGDUWKN-NRFANRHFSA-N
MW435.94 g/mol
LogP4.62
Rot. Bonds5

About N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide

N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide (PubChem CID 25382705) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
PubChem CID25382705
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC NameN-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide
SMILESO=C(Cn1c(=S)[nH]c2ccccc2c1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C23H18ClN3O2S/c24-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)26-20(28)14-27-22(29)18-8-4-5-9-19(18)25-23(27)30/h1-13,21H,14H2,(H,25,30)(H,26,28)/t21-/m0/s1
InChIKeyVQPIDNGUGDUWKN-NRFANRHFSA-N
XLogP4.62
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide (CID 25382705) is N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide is O=C(Cn1c(=S)[nH]c2ccccc2c1=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
The InChIKey is VQPIDNGUGDUWKN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-17-12-10-16(11-13-17)21(15-6-2-1-3-7-15)26-20(28)14-27-22(29)18-8-4-5-9-19(18)25-23(27)30/h1-13,21H,14H2,(H,25,30)(H,26,28)/t21-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide?
N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide has a molecular weight of 435.94 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-phenylmethyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)acetamide is sourced from PubChem (CID 25382705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).