6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide

C37H54ClN5O4S — CID 177056534

IUPAC6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide
SMILESCC.CCCN(CCC(C)CC)C(=O)CCNC=O.CCn1c(SC(C(=O)N2CCCC2)c2ccccc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H22ClN3O2S.C13H26N2O2.C2H6/c1-2-26-20(27)17-14-16(23)10-11-18(17)24-22(26)29-19(15-8-4-3-5-9-15)21(28)25-12-6-7-13-25;1-4-9-15(10-7-12(3)5-2)13(17)6-8-14-11-16;1-2/h3-5,8-11,14,19H,2,6-7,12-13H2,1H3;11-12H,4-10H2,1-3H3,(H,14,16);1-2H3
InChIKeyQFPHIPCJTYBDQC-UHFFFAOYSA-N
MW700.39 g/mol
LogP7.35
Rot. Bonds15

About 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide

6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide (PubChem CID 177056534) has the molecular formula C37H54ClN5O4S and a molecular weight of 700.39 g/mol. Its IUPAC name is 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide.

Molecular Properties

Compound Name6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide
PubChem CID177056534
Molecular FormulaC37H54ClN5O4S
Molecular Weight700.39 g/mol
Exact Mass699.36
IUPAC Name6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide
SMILESCC.CCCN(CCC(C)CC)C(=O)CCNC=O.CCn1c(SC(C(=O)N2CCCC2)c2ccccc2)nc2ccc(Cl)cc2c1=O
InChIInChI=1S/C22H22ClN3O2S.C13H26N2O2.C2H6/c1-2-26-20(27)17-14-16(23)10-11-18(17)24-22(26)29-19(15-8-4-3-5-9-15)21(28)25-12-6-7-13-25;1-4-9-15(10-7-12(3)5-2)13(17)6-8-14-11-16;1-2/h3-5,8-11,14,19H,2,6-7,12-13H2,1H3;11-12H,4-10H2,1-3H3,(H,14,16);1-2H3
InChIKeyQFPHIPCJTYBDQC-UHFFFAOYSA-N
XLogP7.35
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.39
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one
CID 177055989
2-[1-[2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]azetidin-3-yl]-N-methylacetamide
CID 177055973
ethyl 2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetate
CID 177056525
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
6-bromo-3-ethyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 43031860
7-chloro-2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 40811720
6-chloro-3-ethyl-2-(1-oxo-2-phenyl-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 177056292
6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one
CID 177054414
tert-butyl formate;ethane;3-ethyl-2-(1-oxo-1-pyrrolidin-1-ylpentan-2-yl)sulfanylbenzo[g]quinazolin-4-one
CID 177054321
2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-3-propan-2-ylquinazolin-4-one
CID 24654189
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
tert-butyl 4-[(2R)-2-[(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)-methylamino]-2-phenylacetyl]piperazine-1-carboxylate
CID 177056148

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide?
The IUPAC name of 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide (CID 177056534) is 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide.
What is the SMILES notation for 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide?
The canonical SMILES for 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide is CC.CCCN(CCC(C)CC)C(=O)CCNC=O.CCn1c(SC(C(=O)N2CCCC2)c2ccccc2)nc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide?
The InChIKey is QFPHIPCJTYBDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S.C13H26N2O2.C2H6/c1-2-26-20(27)17-14-16(23)10-11-18(17)24-22(26)29-19(15-8-4-3-5-9-15)21(28)25-12-6-7-13-25;1-4-9-15(10-7-12(3)5-2)13(17)6-8-14-11-16;1-2/h3-5,8-11,14,19H,2,6-7,12-13H2,1H3;11-12H,4-10H2,1-3H3,(H,14,16);1-2H3.
What are the key properties of 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide?
6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide has a molecular weight of 700.39 g/mol, XLogP of 7.35, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-2-(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one;ethane;3-formamido-N-(3-methylpentyl)-N-propylpropanamide is sourced from PubChem (CID 177056534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).