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

C28H29N3O3S — CID 6621623

IUPAC2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1
InChIInChI=1S/C28H29N3O3S/c1-2-19-12-14-21(15-13-19)29-24(32)18-31-27-25(22-10-6-7-11-23(22)35-27)26(33)30(28(31)34)17-16-20-8-4-3-5-9-20/h3-5,8-9,12-15H,2,6-7,10-11,16-18H2,1H3,(H,29,32)
InChIKeyZOMIVXGILPCILW-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.55
Rot. Bonds7

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

2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide (PubChem CID 6621623) has the molecular formula C28H29N3O3S and a molecular weight of 487.63 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
PubChem CID6621623
Molecular FormulaC28H29N3O3S
Molecular Weight487.63 g/mol
Exact Mass487.19
IUPAC Name2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1
InChIInChI=1S/C28H29N3O3S/c1-2-19-12-14-21(15-13-19)29-24(32)18-31-27-25(22-10-6-7-11-23(22)35-27)26(33)30(28(31)34)17-16-20-8-4-3-5-9-20/h3-5,8-9,12-15H,2,6-7,10-11,16-18H2,1H3,(H,29,32)
InChIKeyZOMIVXGILPCILW-UHFFFAOYSA-N
XLogP4.55
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
1,3-bis(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829368
N-(4-ethylphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 22429180
N-(4-chlorophenyl)-2-[3-(2-methoxyethyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
CID 18829398
2-[5,6-dimethyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 15993894
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,N-diethyl-1-[2-(4-fluoroanilino)-2-oxoethyl]-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4219762
1-[(2-chloro-4-fluorophenyl)methyl]-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 18829366
N-(4-chlorophenyl)-2-[11-(3-chlorophenyl)-10,12-dioxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-yl]acetamide
CID 31887400
6-(2-morpholin-4-ium-4-ylethyl)-4-(2-phenylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7)-diene-3,5-dione
CID 2041193

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 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) is 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1.
What is the InChIKey of 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide?
The InChIKey is ZOMIVXGILPCILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S/c1-2-19-12-14-21(15-13-19)29-24(32)18-31-27-25(22-10-6-7-11-23(22)35-27)26(33)30(28(31)34)17-16-20-8-4-3-5-9-20/h3-5,8-9,12-15H,2,6-7,10-11,16-18H2,1H3,(H,29,32).
What are the key properties of 2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide?
2-[2,4-dioxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide has a molecular weight of 487.63 g/mol, XLogP of 4.55, 7 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-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 6621623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).