2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide

C32H33N3O3S — CID 15499222

IUPAC2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(/C=C2\CCCC3=C2NC(SCC(=O)N(C)c2ccccc2)=NC3c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H33N3O3S/c1-35(25-9-5-4-6-10-25)29(36)21-39-32-33-30(23-14-18-27(38-3)19-15-23)28-11-7-8-24(31(28)34-32)20-22-12-16-26(37-2)17-13-22/h4-6,9-10,12-20,30H,7-8,11,21H2,1-3H3,(H,33,34)/b24-20+
InChIKeyDGTYRHRQWXGBHD-HIXSDJFHSA-N
MW539.70 g/mol
LogP6.62
Rot. Bonds7

About 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide

2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide (PubChem CID 15499222) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
PubChem CID15499222
Molecular FormulaC32H33N3O3S
Molecular Weight539.70 g/mol
Exact Mass539.22
IUPAC Name2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(/C=C2\CCCC3=C2NC(SCC(=O)N(C)c2ccccc2)=NC3c2ccc(OC)cc2)cc1
InChIInChI=1S/C32H33N3O3S/c1-35(25-9-5-4-6-10-25)29(36)21-39-32-33-30(23-14-18-27(38-3)19-15-23)28-11-7-8-24(31(28)34-32)20-22-12-16-26(37-2)17-13-22/h4-6,9-10,12-20,30H,7-8,11,21H2,1-3H3,(H,33,34)/b24-20+
InChIKeyDGTYRHRQWXGBHD-HIXSDJFHSA-N
XLogP6.62
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(8E)-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 51370478
(4R,8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline
CID 2335456
4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-2-methylsulfanyl-4,5,6,7-tetrahydro-1H-quinazoline
CID 4558476
(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-6-methyl-1,4,5,7-tetrahydropyrido[4,3-d]pyrimidin-2-amine
CID 13306043
1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone
CID 2312111
4-[(3R,7E)-3-[4-(dimethylamino)phenyl]-7-[[4-(dimethylamino)phenyl]methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-4-oxobutanoic acid
CID 2337829
ethyl (2E)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]cyclopentylidene]acetate
CID 10802142
(8E)-4-[4-(dimethylamino)phenyl]-8-[[4-(dimethylamino)phenyl]methylidene]-1,3,4,5,6,7-hexahydroquinazolin-2-one
CID 118726558
(2E,6Z)-2-[(4-methoxyphenyl)methylidene]-6-[(4-phenylphenyl)methylidene]cyclohexan-1-one
CID 2313566
N-[(3S,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazole-2-carbothioyl]-4-methoxybenzamide
CID 2373810
2-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methyl-N-phenylacetamide
CID 4856146
3-[(4-methoxyphenyl)methylamino]-N-methyl-N-phenylpropanamide
CID 109022468

Frequently Asked Questions

What is the IUPAC name of 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide (CID 15499222) is 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide is COc1ccc(/C=C2\CCCC3=C2NC(SCC(=O)N(C)c2ccccc2)=NC3c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide?
The InChIKey is DGTYRHRQWXGBHD-HIXSDJFHSA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-35(25-9-5-4-6-10-25)29(36)21-39-32-33-30(23-14-18-27(38-3)19-15-23)28-11-7-8-24(31(28)34-32)20-22-12-16-26(37-2)17-13-22/h4-6,9-10,12-20,30H,7-8,11,21H2,1-3H3,(H,33,34)/b24-20+.
What are the key properties of 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide?
2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide has a molecular weight of 539.70 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(8E)-4-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methylidene]-4,5,6,7-tetrahydro-1H-quinazolin-2-yl]sulfanyl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 15499222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).