2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

C27H31N3O3S — CID 22333569

IUPAC2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C27H31N3O3S/c1-27(2,3)23(31)18-34-26-28-22-17-20(24(32)29-14-7-8-15-29)11-12-21(22)25(33)30(26)16-13-19-9-5-4-6-10-19/h4-6,9-12,17H,7-8,13-16,18H2,1-3H3
InChIKeyBKXADWMKIZDNEL-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.58
Rot. Bonds7

About 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one

2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (PubChem CID 22333569) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
PubChem CID22333569
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
SMILESCC(C)(C)C(=O)CSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C27H31N3O3S/c1-27(2,3)23(31)18-34-26-28-22-17-20(24(32)29-14-7-8-15-29)11-12-21(22)25(33)30(26)16-13-19-9-5-4-6-10-19/h4-6,9-12,17H,7-8,13-16,18H2,1-3H3
InChIKeyBKXADWMKIZDNEL-UHFFFAOYSA-N
XLogP4.58
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)quinazolin-4-one
CID 22333573
2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
CID 15997017
7-(morpholine-4-carbonyl)-3-(2-phenylethyl)-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 23798581
3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974559
methyl 4-oxo-2-(2-oxopropylsulfanyl)-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 7469138
methyl 2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-oxo-3-(2-phenylethyl)quinazoline-7-carboxylate
CID 55312351
N-benzyl-4-oxo-2-phenacylsulfanyl-3-(2-phenylethyl)quinazoline-7-carboxamide
CID 22333578
ethyl 2-[7-(diethylcarbamoyl)-4-oxo-3-(2-phenylethyl)quinazolin-2-yl]sulfanylacetate
CID 23996830
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
N-cyclohexyl-2-(3,3-dimethyl-2-oxobutyl)sulfanyl-4-oxo-3-pentylquinazoline-7-carboxamide
CID 22333625
2-[(3-chlorophenyl)methylsulfanyl]-3-pentyl-7-(4-phenylpiperazine-1-carbonyl)quinazolin-4-one
CID 46503132
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-4-oxo-3-(2-phenylethyl)-N-propylquinazoline-7-carboxamide
CID 46284183

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one (CID 22333569) is 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is CC(C)(C)C(=O)CSc1nc2cc(C(=O)N3CCCC3)ccc2c(=O)n1CCc1ccccc1.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
The InChIKey is BKXADWMKIZDNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-27(2,3)23(31)18-34-26-28-22-17-20(24(32)29-14-7-8-15-29)11-12-21(22)25(33)30(26)16-13-19-9-5-4-6-10-19/h4-6,9-12,17H,7-8,13-16,18H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one?
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one has a molecular weight of 477.63 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-phenylethyl)-7-(pyrrolidine-1-carbonyl)quinazolin-4-one is sourced from PubChem (CID 22333569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).