N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

C29H25N3O2S2 — CID 40913981

IUPACN-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1sc2nc(SCC(=O)N(C)Cc3ccccc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C29H25N3O2S2/c1-20-25(22-14-8-4-9-15-22)26-27(36-20)30-29(32(28(26)34)23-16-10-5-11-17-23)35-19-24(33)31(2)18-21-12-6-3-7-13-21/h3-17H,18-19H2,1-2H3
InChIKeyLPWSITXRAPVYOF-UHFFFAOYSA-N
MW511.67 g/mol
LogP6.17
Rot. Bonds7

About N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide

N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (PubChem CID 40913981) has the molecular formula C29H25N3O2S2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
PubChem CID40913981
Molecular FormulaC29H25N3O2S2
Molecular Weight511.67 g/mol
Exact Mass511.14
IUPAC NameN-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
SMILESCc1sc2nc(SCC(=O)N(C)Cc3ccccc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1
InChIInChI=1S/C29H25N3O2S2/c1-20-25(22-14-8-4-9-15-22)26-27(36-20)30-29(32(28(26)34)23-16-10-5-11-17-23)35-19-24(33)31(2)18-21-12-6-3-7-13-21/h3-17H,18-19H2,1-2H3
InChIKeyLPWSITXRAPVYOF-UHFFFAOYSA-N
XLogP6.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913944
2-[(3-chlorophenyl)methylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40913988
2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-naphthalen-2-ylacetamide
CID 2382619
N-(2-ethoxyphenyl)-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 44641076
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012
ethyl 2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4829859
2-[5-(4-fluorophenyl)-6-methyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylethyl-dimethylazanium
CID 2460452
ethyl 2-[[2-[6-methyl-5-(4-methylphenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]amino]-5-phenylthiophene-3-carboxylate
CID 3539187
2-[3-(4-chlorophenoxy)propylsulfanyl]-6-methyl-3,5-diphenylthieno[2,3-d]pyrimidin-4-one
CID 40914021
prop-2-enyl 5-methyl-2-[[2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]amino]-1,3-thiazole-4-carboxylate
CID 44641028
2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40903383
2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 16578641

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide (CID 40913981) is N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is Cc1sc2nc(SCC(=O)N(C)Cc3ccccc3)n(-c3ccccc3)c(=O)c2c1-c1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
The InChIKey is LPWSITXRAPVYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2S2/c1-20-25(22-14-8-4-9-15-22)26-27(36-20)30-29(32(28(26)34)23-16-10-5-11-17-23)35-19-24(33)31(2)18-21-12-6-3-7-13-21/h3-17H,18-19H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide?
N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide has a molecular weight of 511.67 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(6-methyl-4-oxo-3,5-diphenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 40913981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).