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

C16H19N3O4S — CID 74824595

IUPACmethyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=S)N(CCC(=O)NC(C)C)C(=O)C2C=C1
InChIInChI=1S/C16H19N3O4S/c1-9(2)17-13(20)6-7-19-14(21)11-5-4-10(15(22)23-3)8-12(11)18-16(19)24/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,20)
InChIKeyJSICOVSHAKKMQT-UHFFFAOYSA-N
MW349.41 g/mol
LogP0.75
Rot. Bonds5

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

methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate (PubChem CID 74824595) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
PubChem CID74824595
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namemethyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
SMILESCOC(=O)C1=CC2=NC(=S)N(CCC(=O)NC(C)C)C(=O)C2C=C1
InChIInChI=1S/C16H19N3O4S/c1-9(2)17-13(20)6-7-19-14(21)11-5-4-10(15(22)23-3)8-12(11)18-16(19)24/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,20)
InChIKeyJSICOVSHAKKMQT-UHFFFAOYSA-N
XLogP0.75
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.75
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-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate with MolForge

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Related Compounds

methyl 4-oxo-3-[2-oxo-2-(propan-2-ylamino)ethyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate
CID 74534557
methyl 3-[6-(butan-2-ylamino)-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78328118
methyl 3-ethyl-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78204917
N-butan-2-yl-6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanamide
CID 78330377
methyl 3-[6-[(4-methoxyphenyl)methylamino]-6-oxohexyl]-2,4-dioxo-4aH-quinazoline-7-carboxylate
CID 78341846
N-(3-chloro-4-methylphenyl)-3-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)propanamide
CID 78327668
N-(2,2-dimethoxyethyl)-4-(8-oxo-6-sulfanylidene-8aH-[1,3]dioxolo[4,5-g]quinazolin-7-yl)butanamide
CID 78327389
4-(6-bromo-4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)-N-butylbutanamide
CID 78350755
3-(2,4-dioxo-4aH-quinazolin-3-yl)-N-(2-methoxyethyl)propanamide
CID 78328124
3-[(4-chlorophenyl)methyl]-N-[2-(2-methylpiperidin-1-yl)ethyl]-4-oxo-2-sulfanylidene-4aH-quinazoline-7-carboxamide
CID 73453170
methyl 2-oxo-1,7a-dihydrobenzimidazole-5-carboxylate
CID 178185868
3-(3-morpholin-4-yl-3-oxopropyl)-2-sulfanylidene-4aH-quinazolin-4-one
CID 78341536

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The IUPAC name of methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate (CID 74824595) is methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The canonical SMILES for methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate is COC(=O)C1=CC2=NC(=S)N(CCC(=O)NC(C)C)C(=O)C2C=C1.
What is the InChIKey of methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
The InChIKey is JSICOVSHAKKMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-9(2)17-13(20)6-7-19-14(21)11-5-4-10(15(22)23-3)8-12(11)18-16(19)24/h4-5,8-9,11H,6-7H2,1-3H3,(H,17,20).
What are the key properties of methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate?
methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate has a molecular weight of 349.41 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-[3-oxo-3-(propan-2-ylamino)propyl]-2-sulfanylidene-4aH-quinazoline-7-carboxylate is sourced from PubChem (CID 74824595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).