N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

C23H25N3O2S2 — CID 30677676

IUPACN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCCC3)cc1
InChIInChI=1S/C23H25N3O2S2/c1-16-8-10-17(11-9-16)13-24-21(27)15-30-22-19-6-2-3-7-20(19)26(23(28)25-22)14-18-5-4-12-29-18/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,24,27)
InChIKeyYPTNDHUUXNGRSR-UHFFFAOYSA-N
MW439.61 g/mol
LogP3.95
Rot. Bonds7

About N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide

N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (PubChem CID 30677676) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
PubChem CID30677676
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC NameN-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCCC3)cc1
InChIInChI=1S/C23H25N3O2S2/c1-16-8-10-17(11-9-16)13-24-21(27)15-30-22-19-6-2-3-7-20(19)26(23(28)25-22)14-18-5-4-12-29-18/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,24,27)
InChIKeyYPTNDHUUXNGRSR-UHFFFAOYSA-N
XLogP3.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.61
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-4-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7192093
N-(3,5-dimethylphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677703
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677669
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 18587863
N-(2-methoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 30677739
4-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 7596599
4-[(3-methylphenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 7596733
N-(3,4-dimethoxyphenyl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 41089926
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995558
N-[(4-fluorophenyl)methyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7422567
N-(1,3-benzodioxol-5-yl)-2-[[2-oxo-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 43995583
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1-(thiophen-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 7596584

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide (CID 30677676) is N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nc(=O)n(Cc3cccs3)c3c2CCCC3)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
The InChIKey is YPTNDHUUXNGRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-16-8-10-17(11-9-16)13-24-21(27)15-30-22-19-6-2-3-7-20(19)26(23(28)25-22)14-18-5-4-12-29-18/h4-5,8-12H,2-3,6-7,13-15H2,1H3,(H,24,27).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide has a molecular weight of 439.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[[2-oxo-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 30677676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).