methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate

C15H17N3O4S — CID 74534557

IUPACmethyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=S)N(CC(=O)NC(C)C)C(=O)C2C=C1
InChIInChI=1S/C15H17N3O4S/c1-8(2)16-12(19)7-18-13(20)10-5-4-9(14(21)22-3)6-11(10)17-15(18)23/h4-6,8,10H,7H2,1-3H3,(H,16,19)
InChIKeyGIFRQLJBTSGRCK-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.36
Rot. Bonds4

About methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate

methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate (PubChem CID 74534557) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
PubChem CID74534557
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=S)N(CC(=O)NC(C)C)C(=O)C2C=C1
InChIInChI=1S/C15H17N3O4S/c1-8(2)16-12(19)7-18-13(20)10-5-4-9(14(21)22-3)6-11(10)17-15(18)23/h4-6,8,10H,7H2,1-3H3,(H,16,19)
InChIKeyGIFRQLJBTSGRCK-UHFFFAOYSA-N
XLogP0.36
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74824595
methyl 3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74824561
methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78204917
methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78328118
N-(3-methoxyphenyl)-2-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)acetamide
CID 167996902
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78330377
2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-propan-2-ylacetamide
CID 17033520
N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78327389
methyl N-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)carbamate
CID 78351305
methyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]triazole-4-carboxylate
CID 103642859
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-[(2S)-butan-2-yl]-2-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 99860174

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate (CID 74534557) is methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate is COC(=O)C1=CC2=NC(=S)N(CC(=O)NC(C)C)C(=O)C2C=C1.
What is the InChIKey of methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The InChIKey is GIFRQLJBTSGRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-8(2)16-12(19)7-18-13(20)10-5-4-9(14(21)22-3)6-11(10)17-15(18)23/h4-6,8,10H,7H2,1-3H3,(H,16,19).
What are the key properties of methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 74534557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).