4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide

C23H28N4O4S — CID 3237611

IUPAC4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide
SMILESC=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIInChI=1S/C23H28N4O4S/c1-2-9-27-22(30)18-8-7-16(21(29)24-14-17-6-5-12-31-17)13-19(18)25-23(27)32-15-20(28)26-10-3-4-11-26/h2,7-8,13,17H,1,3-6,9-12,14-15H2,(H,24,29)
InChIKeyANFCNSGZSRNCPM-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.21
Rot. Bonds8

About 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide

4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide (PubChem CID 3237611) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide
PubChem CID3237611
Molecular FormulaC23H28N4O4S
Molecular Weight456.57 g/mol
Exact Mass456.18
IUPAC Name4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide
SMILESC=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIInChI=1S/C23H28N4O4S/c1-2-9-27-22(30)18-8-7-16(21(29)24-14-17-6-5-12-31-17)13-19(18)25-23(27)32-15-20(28)26-10-3-4-11-26/h2,7-8,13,17H,1,3-6,9-12,14-15H2,(H,24,29)
InChIKeyANFCNSGZSRNCPM-UHFFFAOYSA-N
XLogP2.21
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide
CID 41068507
2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92694693
3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
CID 92864900
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazolin-4-one
CID 769355
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 97289175
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(furan-2-ylmethyl)-4-oxo-N-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 6616368
N,3-bis(furan-2-ylmethyl)-4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazoline-7-carboxamide
CID 3244884
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
2-(oxolan-2-ylmethylsulfanyl)-3-prop-2-enylquinazolin-4-one
CID 78761732
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
1,3-dioxo-N-(oxolan-2-ylmethyl)-2-prop-2-enylisoindole-5-carboxamide
CID 18083848
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide?
The IUPAC name of 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide (CID 3237611) is 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide.
What is the SMILES notation for 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide?
The canonical SMILES for 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide is C=CCn1c(SCC(=O)N2CCCC2)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O.
What is the InChIKey of 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide?
The InChIKey is ANFCNSGZSRNCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-2-9-27-22(30)18-8-7-16(21(29)24-14-17-6-5-12-31-17)13-19(18)25-23(27)32-15-20(28)26-10-3-4-11-26/h2,7-8,13,17H,1,3-6,9-12,14-15H2,(H,24,29).
What are the key properties of 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide?
4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide has a molecular weight of 456.57 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide is sourced from PubChem (CID 3237611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).