[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate

C27H29N3O5S — CID 58152337

IUPAC[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cc(C)on1)C2
InChIInChI=1S/C27H29N3O5S/c1-3-33-24-7-5-4-6-18(24)8-9-20(31)13-25-23(15-28)22-11-10-21(14-26(22)36-25)34-27(32)29-16-19-12-17(2)35-30-19/h4-7,12,21H,3,8-11,13-14,16H2,1-2H3,(H,29,32)
InChIKeyPKHCLMZIVDHSLU-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.84
Rot. Bonds10

About [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate

[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (PubChem CID 58152337) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
PubChem CID58152337
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cc(C)on1)C2
InChIInChI=1S/C27H29N3O5S/c1-3-33-24-7-5-4-6-18(24)8-9-20(31)13-25-23(15-28)22-11-10-21(14-26(22)36-25)34-27(32)29-16-19-12-17(2)35-30-19/h4-7,12,21H,3,8-11,13-14,16H2,1-2H3,(H,29,32)
InChIKeyPKHCLMZIVDHSLU-UHFFFAOYSA-N
XLogP4.84
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate 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

N-((5-(2-methyl-2,3-dihydrobenzofuran-5-yl)isoxazol-3-yl)methyl)-2-(methylthio)benzamide
CID 44044757
N-((5-(2-methyl-2,3-dihydrobenzofuran-5-yl)isoxazol-3-yl)methyl)thiophene-2-carboxamide
CID 45497761
4-fluoro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(phenoxymethyl)-1-benzothiophene-2-carboxamide
CID 47729885
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxamide
CID 16454534
N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxamide
CID 43842741
N-[3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1,2-oxazole-3-carboxamide
CID 43842792
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
CID 58152094
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
CID 58152097
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 58152121
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
CID 58152122
[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
CID 58152147
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
CID 58152158

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (CID 58152337) is [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.
What is the SMILES notation for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is CCOc1ccccc1CCC(=O)Cc1sc2c(c1C#N)CCC(OC(=O)NCc1cc(C)on1)C2.
What is the InChIKey of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The InChIKey is PKHCLMZIVDHSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-3-33-24-7-5-4-6-18(24)8-9-20(31)13-25-23(15-28)22-11-10-21(14-26(22)36-25)34-27(32)29-16-19-12-17(2)35-30-19/h4-7,12,21H,3,8-11,13-14,16H2,1-2H3,(H,29,32).
What are the key properties of [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
[3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate has a molecular weight of 507.61 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[4-(2-ethoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).