N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H29N3O3S — CID 41059664

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)cc1
InChIInChI=1S/C24H29N3O3S/c1-4-17(2)18-10-12-19(13-11-18)25-22(28)16-31-24-26-21-9-6-5-8-20(21)23(29)27(24)14-7-15-30-3/h5-6,8-13,17H,4,7,14-16H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyLIQHSCUONWXPLJ-KRWDZBQOSA-N
MW439.58 g/mol
LogP4.68
Rot. Bonds10

About N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 41059664) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID41059664
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC[C@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)cc1
InChIInChI=1S/C24H29N3O3S/c1-4-17(2)18-10-12-19(13-11-18)25-22(28)16-31-24-26-21-9-6-5-8-20(21)23(29)27(24)14-7-15-30-3/h5-6,8-13,17H,4,7,14-16H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyLIQHSCUONWXPLJ-KRWDZBQOSA-N
XLogP4.68
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16512335
N-(4-cyanophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803428
N-(3,4-dichlorophenyl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41059574
N-[4-[(2S)-butan-2-yl]phenyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 8015123
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 2610667
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 9360363
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 7454990
2-[3-[2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)acetamide
CID 46370273
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-propan-2-ylphenyl)acetamide
CID 2610706
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-propan-2-ylphenyl)acetamide
CID 41378392
2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 2389146

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 41059664) is N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CC[C@H](C)c1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCOC)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LIQHSCUONWXPLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-17(2)18-10-12-19(13-11-18)25-22(28)16-31-24-26-21-9-6-5-8-20(21)23(29)27(24)14-7-15-30-3/h5-6,8-13,17H,4,7,14-16H2,1-3H3,(H,25,28)/t17-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 439.58 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 41059664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).