2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide

C26H27ClN4O4S — CID 41068507

IUPAC2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O
InChIInChI=1S/C26H27ClN4O4S/c1-2-11-31-25(34)20-10-9-17(24(33)29-15-19-7-5-12-35-19)13-22(20)30-26(31)36-16-23(32)28-14-18-6-3-4-8-21(18)27/h2-4,6,8-10,13,19H,1,5,7,11-12,14-16H2,(H,28,32)(H,29,33)/t19-/m1/s1
InChIKeyCOJYPGSMHQZWHO-LJQANCHMSA-N
MW527.05 g/mol
LogP3.55
Rot. Bonds10

About 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide

2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide (PubChem CID 41068507) has the molecular formula C26H27ClN4O4S and a molecular weight of 527.05 g/mol. Its IUPAC name is 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide
PubChem CID41068507
Molecular FormulaC26H27ClN4O4S
Molecular Weight527.05 g/mol
Exact Mass526.14
IUPAC Name2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide
SMILESC=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O
InChIInChI=1S/C26H27ClN4O4S/c1-2-11-31-25(34)20-10-9-17(24(33)29-15-19-7-5-12-35-19)13-22(20)30-26(31)36-16-23(32)28-14-18-6-3-4-8-21(18)27/h2-4,6,8-10,13,19H,1,5,7,11-12,14-16H2,(H,28,32)(H,29,33)/t19-/m1/s1
InChIKeyCOJYPGSMHQZWHO-LJQANCHMSA-N
XLogP3.55
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide
CID 3237611
3-benzyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-2-phenacylsulfanylquinazoline-7-carboxamide
CID 92864900
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
2-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2080808
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-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46525818
2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanyl-N-(cyclohexylmethyl)acetamide
CID 16504836
(2S)-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 51968063
4-[[2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98360090
N-(oxolan-2-ylmethyl)-2-[4-oxo-3-[3-[4-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylquinazolin-3-yl]propyl]quinazolin-2-yl]sulfanylacetamide
CID 46370314
4-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54836415
2-[3-(2,5-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 42805916

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide?
The IUPAC name of 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide (CID 41068507) is 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide?
The canonical SMILES for 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide is C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O.
What is the InChIKey of 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide?
The InChIKey is COJYPGSMHQZWHO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27ClN4O4S/c1-2-11-31-25(34)20-10-9-17(24(33)29-15-19-7-5-12-35-19)13-22(20)30-26(31)36-16-23(32)28-14-18-6-3-4-8-21(18)27/h2-4,6,8-10,13,19H,1,5,7,11-12,14-16H2,(H,28,32)(H,29,33)/t19-/m1/s1.
What are the key properties of 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide?
2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide has a molecular weight of 527.05 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-4-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-enylquinazoline-7-carboxamide is sourced from PubChem (CID 41068507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).