N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C27H28N4O2S — CID 27925046

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)NCc3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H28N4O2S/c1-4-19-9-15-22(16-10-19)31-26(33)23-7-5-6-8-24(23)29-27(31)34-18-25(32)28-17-20-11-13-21(14-12-20)30(2)3/h5-16H,4,17-18H2,1-3H3,(H,28,32)
InChIKeyYRTNSCNTSZLACO-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.42
Rot. Bonds8

About N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 27925046) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID27925046
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCCc1ccc(-n2c(SCC(=O)NCc3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H28N4O2S/c1-4-19-9-15-22(16-10-19)31-26(33)23-7-5-6-8-24(23)29-27(31)34-18-25(32)28-17-20-11-13-21(14-12-20)30(2)3/h5-16H,4,17-18H2,1-3H3,(H,28,32)
InChIKeyYRTNSCNTSZLACO-UHFFFAOYSA-N
XLogP4.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylacetamide
CID 2605057
N-(2,6-diethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16534179
2-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 2396679
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 112779491
N-(3,4-dimethylphenyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23964945
N-[4-(cyanomethyl)phenyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46821334
N-ethyl-2-[4-oxo-3-(4-phenoxyphenyl)quinazolin-2-yl]sulfanylacetamide
CID 2545587
N-(2-chloro-3-pyridinyl)-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4799006
2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetic acid
CID 3480779
N-(2-ethylphenyl)-2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetamide
CID 46606044
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
N-[4-(diethylamino)phenyl]-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 3882884

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 27925046) is N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is CCc1ccc(-n2c(SCC(=O)NCc3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is YRTNSCNTSZLACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-4-19-9-15-22(16-10-19)31-26(33)23-7-5-6-8-24(23)29-27(31)34-18-25(32)28-17-20-11-13-21(14-12-20)30(2)3/h5-16H,4,17-18H2,1-3H3,(H,28,32).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 472.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 27925046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).