4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide

C35H34N4O4S2 — CID 23885396

IUPAC4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)n3-c3cc(C)cc(C)c3)CCCC5)cc2)cc1
InChIInChI=1S/C35H34N4O4S2/c1-4-43-27-15-13-25(14-16-27)37-32(41)23-9-11-24(12-10-23)36-30(40)20-44-35-38-33-31(28-7-5-6-8-29(28)45-33)34(42)39(35)26-18-21(2)17-22(3)19-26/h9-19H,4-8,20H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyFXONXHCRUXJOSP-UHFFFAOYSA-N
MW638.82 g/mol
LogP7.32
Rot. Bonds9

About 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide

4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide (PubChem CID 23885396) has the molecular formula C35H34N4O4S2 and a molecular weight of 638.82 g/mol. Its IUPAC name is 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
PubChem CID23885396
Molecular FormulaC35H34N4O4S2
Molecular Weight638.82 g/mol
Exact Mass638.20
IUPAC Name4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
SMILESCCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)n3-c3cc(C)cc(C)c3)CCCC5)cc2)cc1
InChIInChI=1S/C35H34N4O4S2/c1-4-43-27-15-13-25(14-16-27)37-32(41)23-9-11-24(12-10-23)36-30(40)20-44-35-38-33-31(28-7-5-6-8-29(28)45-33)34(42)39(35)26-18-21(2)17-22(3)19-26/h9-19H,4-8,20H2,1-3H3,(H,36,40)(H,37,41)
InChIKeyFXONXHCRUXJOSP-UHFFFAOYSA-N
XLogP7.32
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.82
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide with MolForge

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Related Compounds

N-(4-butan-2-ylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3745207
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
CID 3487178
N-(2-chloro-4,6-dimethylphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3699209
2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23736255
N-(4-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1384585
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 4054441
N-(4-ethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 18849645
N-(3,5-dimethoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 986159
2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 989858
4-[[2-[[11-(4-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetyl]amino]benzamide
CID 4797769
N-(4-ethoxyphenyl)-2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2069365

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide (CID 23885396) is 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide is CCOc1ccc(NC(=O)c2ccc(NC(=O)CSc3nc4sc5c(c4c(=O)n3-c3cc(C)cc(C)c3)CCCC5)cc2)cc1.
What is the InChIKey of 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?
The InChIKey is FXONXHCRUXJOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4S2/c1-4-43-27-15-13-25(14-16-27)37-32(41)23-9-11-24(12-10-23)36-30(40)20-44-35-38-33-31(28-7-5-6-8-29(28)45-33)34(42)39(35)26-18-21(2)17-22(3)19-26/h9-19H,4-8,20H2,1-3H3,(H,36,40)(H,37,41).
What are the key properties of 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide?
4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide has a molecular weight of 638.82 g/mol, XLogP of 7.32, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3-(3,5-dimethylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide is sourced from PubChem (CID 23885396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).