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

C26H27N3O4S — CID 20909631

IUPACethyl 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
SMILESCCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1nc(-c2ccccc2)oc1C)CCCC3
InChIInChI=1S/C26H27N3O4S/c1-4-32-26(31)23-22(27-16(3)30)21-18-12-8-9-13-20(18)34-25(21)29(23)14-19-15(2)33-24(28-19)17-10-6-5-7-11-17/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H,27,30)
InChIKeyPRGIKDZDQVECQW-UHFFFAOYSA-N
MW477.59 g/mol
LogP5.73
Rot. Bonds6

About 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

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 (PubChem CID 20909631) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID20909631
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Nameethyl 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
SMILESCCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1nc(-c2ccccc2)oc1C)CCCC3
InChIInChI=1S/C26H27N3O4S/c1-4-32-26(31)23-22(27-16(3)30)21-18-12-8-9-13-20(18)34-25(21)29(23)14-19-15(2)33-24(28-19)17-10-6-5-7-11-17/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H,27,30)
InChIKeyPRGIKDZDQVECQW-UHFFFAOYSA-N
XLogP5.73
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 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-[2-(2,4-dimethylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyrrole-2-carboxylate
CID 20909641
ethyl 2-[[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4138817
diethyl 5-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 46563552
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetamide
CID 33041067
ethyl 1-amino-5-phenyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylate
CID 981016
N-(2,6-dimethylphenyl)-5-methyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]triazole-4-carboxamide
CID 42585949
N-[4-methyl-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 53053550
ethyl 2-[(3-methyl-2-phenylquinoline-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5057456
ethyl 3-benzyl-5-methyl-2-phenylimidazole-4-carboxylate
CID 46929836

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1c(NC(C)=O)c2c3c(sc2n1Cc1nc(-c2ccccc2)oc1C)CCCC3.
What is the InChIKey of 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?
The InChIKey is PRGIKDZDQVECQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-32-26(31)23-22(27-16(3)30)21-18-12-8-9-13-20(18)34-25(21)29(23)14-19-15(2)33-24(28-19)17-10-6-5-7-11-17/h5-7,10-11H,4,8-9,12-14H2,1-3H3,(H,27,30).
What are the key properties of 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?
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 has a molecular weight of 477.59 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20909631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).