N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide

C27H25N3O4S — CID 46824543

IUPACN-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
SMILESCOc1ccc(-n2c(SC(C(=O)NC3CC3)c3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H25N3O4S/c1-33-22-15-14-19(16-23(22)34-2)30-26(32)20-10-6-7-11-21(20)29-27(30)35-24(17-8-4-3-5-9-17)25(31)28-18-12-13-18/h3-11,14-16,18,24H,12-13H2,1-2H3,(H,28,31)
InChIKeyAXDDMBNVOKEDMB-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.51
Rot. Bonds8

About N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide

N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide (PubChem CID 46824543) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
PubChem CID46824543
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC NameN-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
SMILESCOc1ccc(-n2c(SC(C(=O)NC3CC3)c3ccccc3)nc3ccccc3c2=O)cc1OC
InChIInChI=1S/C27H25N3O4S/c1-33-22-15-14-19(16-23(22)34-2)30-26(32)20-10-6-7-11-21(20)29-27(30)35-24(17-8-4-3-5-9-17)25(31)28-18-12-13-18/h3-11,14-16,18,24H,12-13H2,1-2H3,(H,28,31)
InChIKeyAXDDMBNVOKEDMB-UHFFFAOYSA-N
XLogP4.51
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopropyl-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 17433230
N-cyclopropyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46824360
3-(3,4-dimethoxyphenyl)-2-[(1R)-1-phenylethyl]sulfanylquinazolin-4-one
CID 9408090
N-cyclopropyl-2-[4-oxo-3-(2-propan-2-ylphenyl)quinazolin-2-yl]sulfanyl-2-phenylacetamide
CID 46824602
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3491073
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 16538583
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007
(2S)-N-cyclopentyl-2-[3-(3-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631950
(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631681
3-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16538578
(2R)-N-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 26501054
2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-ethylphenyl)propanamide
CID 16538573

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The IUPAC name of N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide (CID 46824543) is N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide.
What is the SMILES notation for N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The canonical SMILES for N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide is COc1ccc(-n2c(SC(C(=O)NC3CC3)c3ccccc3)nc3ccccc3c2=O)cc1OC.
What is the InChIKey of N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
The InChIKey is AXDDMBNVOKEDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-33-22-15-14-19(16-23(22)34-2)30-26(32)20-10-6-7-11-21(20)29-27(30)35-24(17-8-4-3-5-9-17)25(31)28-18-12-13-18/h3-11,14-16,18,24H,12-13H2,1-2H3,(H,28,31).
What are the key properties of N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide?
N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide has a molecular weight of 487.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-2-phenylacetamide is sourced from PubChem (CID 46824543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).