methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

C23H23N3O4S — CID 4124906

IUPACmethyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H23N3O4S/c1-30-22(29)16-10-11-18-19(12-16)25-23(31)26(21(18)28)13-14-6-8-15(9-7-14)20(27)24-17-4-2-3-5-17/h6-12,17H,2-5,13H2,1H3,(H,24,27)(H,25,31)
InChIKeyNPUYUMGUQYPSBR-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.57
Rot. Bonds5

About methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (PubChem CID 4124906) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
PubChem CID4124906
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Namemethyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=S)[nH]c2c1
InChIInChI=1S/C23H23N3O4S/c1-30-22(29)16-10-11-18-19(12-16)25-23(31)26(21(18)28)13-14-6-8-15(9-7-14)20(27)24-17-4-2-3-5-17/h6-12,17H,2-5,13H2,1H3,(H,24,27)(H,25,31)
InChIKeyNPUYUMGUQYPSBR-UHFFFAOYSA-N
XLogP3.57
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The IUPAC name of methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate (CID 4124906) is methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=S)[nH]c2c1.
What is the InChIKey of methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
The InChIKey is NPUYUMGUQYPSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-30-22(29)16-10-11-18-19(12-16)25-23(31)26(21(18)28)13-14-6-8-15(9-7-14)20(27)24-17-4-2-3-5-17/h6-12,17H,2-5,13H2,1H3,(H,24,27)(H,25,31).
What are the key properties of methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate?
methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(cyclopentylcarbamoyl)phenyl]methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate is sourced from PubChem (CID 4124906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).