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

C28H31N3O3S — CID 20933895

IUPACethyl 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
SMILESCCOC(=O)Cc1c(-n2cccc2)c2c3c(sc2n1CC(=O)Nc1ccc(C)cc1C)CCCC3
InChIInChI=1S/C28H31N3O3S/c1-4-34-25(33)16-22-27(30-13-7-8-14-30)26-20-9-5-6-10-23(20)35-28(26)31(22)17-24(32)29-21-12-11-18(2)15-19(21)3/h7-8,11-15H,4-6,9-10,16-17H2,1-3H3,(H,29,32)
InChIKeyMNENVOXMEWQGHX-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.73
Rot. Bonds7

About 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

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 (PubChem CID 20933895) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID20933895
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Nameethyl 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
SMILESCCOC(=O)Cc1c(-n2cccc2)c2c3c(sc2n1CC(=O)Nc1ccc(C)cc1C)CCCC3
InChIInChI=1S/C28H31N3O3S/c1-4-34-25(33)16-22-27(30-13-7-8-14-30)26-20-9-5-6-10-23(20)35-28(26)31(22)17-24(32)29-21-12-11-18(2)15-19(21)3/h7-8,11-15H,4-6,9-10,16-17H2,1-3H3,(H,29,32)
InChIKeyMNENVOXMEWQGHX-UHFFFAOYSA-N
XLogP5.73
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)Cc1c(-n2cccc2)c2c3c(sc2n1CC(=O)Nc1ccc(C)cc1C)CCCC3.
What is the InChIKey of 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?
The InChIKey is MNENVOXMEWQGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-4-34-25(33)16-22-27(30-13-7-8-14-30)26-20-9-5-6-10-23(20)35-28(26)31(22)17-24(32)29-21-12-11-18(2)15-19(21)3/h7-8,11-15H,4-6,9-10,16-17H2,1-3H3,(H,29,32).
What are the key properties of 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?
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 has a molecular weight of 489.64 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20933895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).