2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide

C30H27N3O3S — CID 18829559

IUPAC2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide
SMILESCC(c1ccccc1)n1c(=O)c2c3c(sc2n(CC(=O)Nc2cccc4ccccc24)c1=O)CCCC3
InChIInChI=1S/C30H27N3O3S/c1-19(20-10-3-2-4-11-20)33-28(35)27-23-15-7-8-17-25(23)37-29(27)32(30(33)36)18-26(34)31-24-16-9-13-21-12-5-6-14-22(21)24/h2-6,9-14,16,19H,7-8,15,17-18H2,1H3,(H,31,34)
InChIKeyWANVBSTUSWTLKG-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.50
Rot. Bonds5

About 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide

2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide (PubChem CID 18829559) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide
PubChem CID18829559
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC Name2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide
SMILESCC(c1ccccc1)n1c(=O)c2c3c(sc2n(CC(=O)Nc2cccc4ccccc24)c1=O)CCCC3
InChIInChI=1S/C30H27N3O3S/c1-19(20-10-3-2-4-11-20)33-28(35)27-23-15-7-8-17-25(23)37-29(27)32(30(33)36)18-26(34)31-24-16-9-13-21-12-5-6-14-22(21)24/h2-6,9-14,16,19H,7-8,15,17-18H2,1H3,(H,31,34)
InChIKeyWANVBSTUSWTLKG-UHFFFAOYSA-N
XLogP5.50
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide with MolForge

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Related Compounds

2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
CID 18829543
1-methyl-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829522
2-[3-(furan-2-ylmethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(2-methylphenyl)acetamide
CID 18829475
2-(4-benzyl-12,12-dimethyl-3,5-dioxo-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-6-yl)-N-naphthalen-1-ylacetamide
CID 4874138
N-(2-chlorophenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829376
2-(3-benzyl-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl)-N-(4-ethoxyphenyl)acetamide
CID 22423491
2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
CID 6621623
N-(3-chloro-4-methylphenyl)-2-[3-[(2-chlorophenyl)methyl]-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829666
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829379
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
N-(5-chloro-2-methylphenyl)-2-[4-(4-chlorophenyl)-3,5-dioxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-dien-6-yl]acetamide
CID 2134259
methyl 2-[[2-[3-(2,4-dimethoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 22423616

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide?
The IUPAC name of 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide (CID 18829559) is 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide is CC(c1ccccc1)n1c(=O)c2c3c(sc2n(CC(=O)Nc2cccc4ccccc24)c1=O)CCCC3.
What is the InChIKey of 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide?
The InChIKey is WANVBSTUSWTLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-19(20-10-3-2-4-11-20)33-28(35)27-23-15-7-8-17-25(23)37-29(27)32(30(33)36)18-26(34)31-24-16-9-13-21-12-5-6-14-22(21)24/h2-6,9-14,16,19H,7-8,15,17-18H2,1H3,(H,31,34).
What are the key properties of 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide?
2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 509.63 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(1-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 18829559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).