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

C25H29N3O4S — CID 20909641

IUPACethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-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)cc1C)CCCC3
InChIInChI=1S/C25H29N3O4S/c1-5-32-25(31)23-22(26-16(4)29)21-17-8-6-7-9-19(17)33-24(21)28(23)13-20(30)27-18-11-10-14(2)12-15(18)3/h10-12H,5-9,13H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyFULIRAHSFFPWAT-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.97
Rot. Bonds6

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

ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate (PubChem CID 20909641) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
PubChem CID20909641
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Nameethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-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)cc1C)CCCC3
InChIInChI=1S/C25H29N3O4S/c1-5-32-25(31)23-22(26-16(4)29)21-17-8-6-7-9-19(17)33-24(21)28(23)13-20(30)27-18-11-10-14(2)12-15(18)3/h10-12H,5-9,13H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyFULIRAHSFFPWAT-UHFFFAOYSA-N
XLogP4.97
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-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-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20885803
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-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909640
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
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
N-(2,4-dimethylphenyl)-2-[2-(3-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 3370452
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
N-(2-bromo-4-methylphenyl)-2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4126036
N-(4-chloro-2-methylphenyl)-2-[2-(3-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28529708
ethyl 2-[[2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 22194620
N-(2,4-dimethylphenyl)-2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3203821
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The IUPAC name of 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) is ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-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-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-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)cc1C)CCCC3.
What is the InChIKey of ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The InChIKey is FULIRAHSFFPWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-5-32-25(31)23-22(26-16(4)29)21-17-8-6-7-9-19(17)33-24(21)28(23)13-20(30)27-18-11-10-14(2)12-15(18)3/h10-12H,5-9,13H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
ethyl 1-acetamido-3-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 4.97, 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-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 20909641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).