N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H31N3O3S — CID 25481798

IUPACN-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC)[C@@H](C)CC
InChIInChI=1S/C25H31N3O3S/c1-6-17(3)27(18(4)7-2)23(29)16-32-25-26-20-13-9-8-12-19(20)24(30)28(25)21-14-10-11-15-22(21)31-5/h8-15,17-18H,6-7,16H2,1-5H3/t17-,18+
InChIKeySSVROXPXERQTIU-HDICACEKSA-N
MW453.61 g/mol
LogP4.91
Rot. Bonds9

About N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 25481798) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID25481798
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC)[C@@H](C)CC
InChIInChI=1S/C25H31N3O3S/c1-6-17(3)27(18(4)7-2)23(29)16-32-25-26-20-13-9-8-12-19(20)24(30)28(25)21-14-10-11-15-22(21)31-5/h8-15,17-18H,6-7,16H2,1-5H3/t17-,18+
InChIKeySSVROXPXERQTIU-HDICACEKSA-N
XLogP4.91
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl N-[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]carbamate
CID 7456479
2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 3908699
3-(2-methoxyphenyl)-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylquinazolin-4-one
CID 3305667
2-[3-(2,3-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2699823
N-[(4-fluorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 35657298
3-(2-methoxyphenyl)-2-(naphthalen-1-ylmethylsulfanyl)quinazolin-4-one
CID 3968928
N-(2-chlorophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1071941
N-[(4-chlorophenyl)methyl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4826900
N-(4-bromophenyl)-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4782004
2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 41001240
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3-(2-ethoxyphenyl)quinazolin-4-one
CID 2595210
methyl 2-[[2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 2961773

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 25481798) is N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC[C@@H](C)N(C(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1OC)[C@@H](C)CC.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is SSVROXPXERQTIU-HDICACEKSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-6-17(3)27(18(4)7-2)23(29)16-32-25-26-20-13-9-8-12-19(20)24(30)28(25)21-14-10-11-15-22(21)31-5/h8-15,17-18H,6-7,16H2,1-5H3/t17-,18+.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 453.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 25481798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).