ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate

C24H27N3O4S — CID 20885803

IUPACethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1CC(=O)Nc1ccc(C)cc1)CCCC3
InChIInChI=1S/C24H27N3O4S/c1-4-31-24(30)22-21(25-15(3)28)20-17-7-5-6-8-18(17)32-23(20)27(22)13-19(29)26-16-11-9-14(2)10-12-16/h9-12H,4-8,13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyOCVRTQPQOKEUBS-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.66
Rot. Bonds6

About ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate

ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate (PubChem CID 20885803) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
PubChem CID20885803
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Nameethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1CC(=O)Nc1ccc(C)cc1)CCCC3
InChIInChI=1S/C24H27N3O4S/c1-4-31-24(30)22-21(25-15(3)28)20-17-7-5-6-8-18(17)32-23(20)27(22)13-19(29)26-16-11-9-14(2)10-12-16/h9-12H,4-8,13H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyOCVRTQPQOKEUBS-UHFFFAOYSA-N
XLogP4.66
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909641
ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909640
ethyl 1-acetamido-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909636
ethyl 1-acetamido-3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909631
ethyl 4-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetyl]amino]benzoate
CID 1194070
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-(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
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
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-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-(4-methylphenyl)acetamide
CID 22330496
ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate
CID 23850980
ethyl 2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]-1-pyrrol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrol-2-yl]acetate
CID 20933895

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate (CID 20885803) is ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate is CCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1CC(=O)Nc1ccc(C)cc1)CCCC3.
What is the InChIKey of ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The InChIKey is OCVRTQPQOKEUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-4-31-24(30)22-21(25-15(3)28)20-17-7-5-6-8-18(17)32-23(20)27(22)13-19(29)26-16-11-9-14(2)10-12-16/h9-12H,4-8,13H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetamido-3-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 20885803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).