2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide

C24H23N3O2S2 — CID 1184262

IUPAC2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)N(C)C)n(Cc4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C24H23N3O2S2/c1-16-9-11-18(12-10-16)19-14-30-22-21(19)23(29)27(13-17-7-5-4-6-8-17)24(25-22)31-15-20(28)26(2)3/h4-12,14H,13,15H2,1-3H3
InChIKeyNWVDTYNFYYODSK-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.66
Rot. Bonds6

About 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide

2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide (PubChem CID 1184262) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
PubChem CID1184262
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide
SMILESCc1ccc(-c2csc3nc(SCC(=O)N(C)C)n(Cc4ccccc4)c(=O)c23)cc1
InChIInChI=1S/C24H23N3O2S2/c1-16-9-11-18(12-10-16)19-14-30-22-21(19)23(29)27(13-17-7-5-4-6-8-17)24(25-22)31-15-20(28)26(2)3/h4-12,14H,13,15H2,1-3H3
InChIKeyNWVDTYNFYYODSK-UHFFFAOYSA-N
XLogP4.66
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide with MolForge

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Related Compounds

ethyl 2-(3-benzyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetate
CID 58691656
2-[3-benzyl-5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3985186
N-butyl-2-(3-ethyl-4-oxo-5-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylacetamide
CID 8809714
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 8017652
methyl 2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 4654849
N'-[2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetyl]benzohydrazide
CID 3318905
2-[2-(2,5-dimethylphenyl)-2-oxoethyl]sulfanyl-5-(4-methylphenyl)-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4271002
N-(2-ethylphenyl)-2-[5-(4-methylphenyl)-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 40883902
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 92543869
5-(4-methylphenyl)-3-prop-2-enyl-2-(pyridin-3-ylmethylsulfanyl)thieno[2,3-d]pyrimidin-4-one
CID 35150549
N-cyclohexyl-N-ethyl-2-(4-oxo-5-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 16541462
5-(4-methylphenyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 4568564

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide?
The IUPAC name of 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide (CID 1184262) is 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide is Cc1ccc(-c2csc3nc(SCC(=O)N(C)C)n(Cc4ccccc4)c(=O)c23)cc1.
What is the InChIKey of 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide?
The InChIKey is NWVDTYNFYYODSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-16-9-11-18(12-10-16)19-14-30-22-21(19)23(29)27(13-17-7-5-4-6-8-17)24(25-22)31-15-20(28)26(2)3/h4-12,14H,13,15H2,1-3H3.
What are the key properties of 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide?
2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide has a molecular weight of 449.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-dimethylacetamide is sourced from PubChem (CID 1184262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).