ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

C23H27N3O3S3 — CID 5131370

IUPACethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)sc(C)c1CC
InChIInChI=1S/C23H27N3O3S3/c1-5-14-12(3)31-22(19(14)23(28)29-6-2)26-17(27)11-30-20-18-15-9-7-8-10-16(15)32-21(18)25-13(4)24-20/h5-11H2,1-4H3,(H,26,27)
InChIKeyIDABCMBPADRPFL-UHFFFAOYSA-N
MW489.69 g/mol
LogP5.72
Rot. Bonds7

About ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate

ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 5131370) has the molecular formula C23H27N3O3S3 and a molecular weight of 489.69 g/mol. Its IUPAC name is ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
PubChem CID5131370
Molecular FormulaC23H27N3O3S3
Molecular Weight489.69 g/mol
Exact Mass489.12
IUPAC Nameethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)sc(C)c1CC
InChIInChI=1S/C23H27N3O3S3/c1-5-14-12(3)31-22(19(14)23(28)29-6-2)26-17(27)11-30-20-18-15-9-7-8-10-16(15)32-21(18)25-13(4)24-20/h5-11H2,1-4H3,(H,26,27)
InChIKeyIDABCMBPADRPFL-UHFFFAOYSA-N
XLogP5.72
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

N-(3-ethylphenyl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3881324
ethyl 2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16542170
2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2612494
ethyl 2-[[2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 5044506
N-cyclohexyl-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 1180734
ethyl 2-[[2-[[5-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5160972
N-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 7906051
N-[2,6-di(propan-2-yl)phenyl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 4037440
N-(2-methoxyethyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2696433
N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3516286
N-(2,4-dimethylphenyl)-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]acetamide
CID 2383561
ethyl 4,5-dimethyl-2-[[2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]thiophene-3-carboxylate
CID 28690845

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate (CID 5131370) is ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nc(C)nc3sc4c(c23)CCCC4)sc(C)c1CC.
What is the InChIKey of ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is IDABCMBPADRPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S3/c1-5-14-12(3)31-22(19(14)23(28)29-6-2)26-17(27)11-30-20-18-15-9-7-8-10-16(15)32-21(18)25-13(4)24-20/h5-11H2,1-4H3,(H,26,27).
What are the key properties of ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate?
ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 489.69 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-5-methyl-2-[[2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 5131370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).