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

C25H29N3O4S — CID 20909640

IUPACethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1CC(=O)N(CC)c1ccccc1)CCCC3
InChIInChI=1S/C25H29N3O4S/c1-4-27(17-11-7-6-8-12-17)20(30)15-28-23(25(31)32-5-2)22(26-16(3)29)21-18-13-9-10-14-19(18)33-24(21)28/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,26,29)
InChIKeyLJOOLQNJXIJQSZ-UHFFFAOYSA-N
MW467.59 g/mol
LogP4.77
Rot. Bonds7

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

ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate (PubChem CID 20909640) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
PubChem CID20909640
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Nameethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1CC(=O)N(CC)c1ccccc1)CCCC3
InChIInChI=1S/C25H29N3O4S/c1-4-27(17-11-7-6-8-12-17)20(30)15-28-23(25(31)32-5-2)22(26-16(3)29)21-18-13-9-10-14-19(18)33-24(21)28/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,26,29)
InChIKeyLJOOLQNJXIJQSZ-UHFFFAOYSA-N
XLogP4.77
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate (CID 20909640) is ethyl 1-acetamido-3-[2-(N-ethylanilino)-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-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-acetamido-3-[2-(N-ethylanilino)-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)N(CC)c1ccccc1)CCCC3.
What is the InChIKey of ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
The InChIKey is LJOOLQNJXIJQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-4-27(17-11-7-6-8-12-17)20(30)15-28-23(25(31)32-5-2)22(26-16(3)29)21-18-13-9-10-14-19(18)33-24(21)28/h6-8,11-12H,4-5,9-10,13-15H2,1-3H3,(H,26,29).
What are the key properties of ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate?
ethyl 1-acetamido-3-[2-(N-ethylanilino)-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 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetamido-3-[2-(N-ethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate is sourced from PubChem (CID 20909640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).