6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one

C23H23Cl2N3O2S — CID 177054414

IUPAC6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one
SMILESCCn1c(SC(C(=O)N2CCCC2C)c2ccccc2)nc2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C23H23Cl2N3O2S/c1-3-27-21(29)16-12-17(24)18(25)13-19(16)26-23(27)31-20(15-9-5-4-6-10-15)22(30)28-11-7-8-14(28)2/h4-6,9-10,12-14,20H,3,7-8,11H2,1-2H3
InChIKeyQLJORFOFNWJXNR-UHFFFAOYSA-N
MW476.43 g/mol
LogP5.57
Rot. Bonds5

About 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one

6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one (PubChem CID 177054414) has the molecular formula C23H23Cl2N3O2S and a molecular weight of 476.43 g/mol. Its IUPAC name is 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one
PubChem CID177054414
Molecular FormulaC23H23Cl2N3O2S
Molecular Weight476.43 g/mol
Exact Mass475.09
IUPAC Name6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one
SMILESCCn1c(SC(C(=O)N2CCCC2C)c2ccccc2)nc2cc(Cl)c(Cl)cc2c1=O
InChIInChI=1S/C23H23Cl2N3O2S/c1-3-27-21(29)16-12-17(24)18(25)13-19(16)26-23(27)31-20(15-9-5-4-6-10-15)22(30)28-11-7-8-14(28)2/h4-6,9-10,12-14,20H,3,7-8,11H2,1-2H3
InChIKeyQLJORFOFNWJXNR-UHFFFAOYSA-N
XLogP5.57
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-1-[2-(6,7-dichloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 177054434
tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate
CID 177056490
4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid
CID 177056219
6-chloro-3-ethyl-2-[(1S)-2-oxo-1-phenyl-2-piperazin-1-ylethyl]sulfanylquinazolin-4-one
CID 177055989
3-ethyl-2-[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl]sulfanylquinazolin-4-one
CID 7702486
ethyl 2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetate
CID 177056525
6-bromo-3-ethyl-2-(2-morpholin-4-yl-2-oxo-1-phenylethyl)sulfanylquinazolin-4-one
CID 43031860
2-[1-[2-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-2-phenylacetyl]azetidin-3-yl]-N-methylacetamide
CID 177055973
7-chloro-2-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl]sulfanyl-3-propylquinazolin-4-one
CID 40811720
2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 2610925
7-chloro-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-propylquinazolin-4-one
CID 7738120
3-[(4-chlorophenyl)methyl]-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41101899

Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one?
The IUPAC name of 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one (CID 177054414) is 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one is CCn1c(SC(C(=O)N2CCCC2C)c2ccccc2)nc2cc(Cl)c(Cl)cc2c1=O.
What is the InChIKey of 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one?
The InChIKey is QLJORFOFNWJXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2S/c1-3-27-21(29)16-12-17(24)18(25)13-19(16)26-23(27)31-20(15-9-5-4-6-10-15)22(30)28-11-7-8-14(28)2/h4-6,9-10,12-14,20H,3,7-8,11H2,1-2H3.
What are the key properties of 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one?
6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one has a molecular weight of 476.43 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-3-ethyl-2-[2-(2-methylpyrrolidin-1-yl)-2-oxo-1-phenylethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 177054414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).