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

C27H29N3O5S — CID 58152267

IUPAC[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCOc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cc(C)on2)C3)c1
InChIInChI=1S/C27H29N3O5S/c1-17-10-20(30-35-17)15-29-27(32)34-16-19-7-9-23-24(14-28)26(36-25(23)12-19)13-21(31)8-6-18-4-3-5-22(11-18)33-2/h3-5,10-11,19H,6-9,12-13,15-16H2,1-2H3,(H,29,32)
InChIKeyUKZLYEMXSMBBKA-UHFFFAOYSA-N
MW507.61 g/mol
LogP4.70
Rot. Bonds10

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

[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (PubChem CID 58152267) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
PubChem CID58152267
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC Name[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCOc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cc(C)on2)C3)c1
InChIInChI=1S/C27H29N3O5S/c1-17-10-20(30-35-17)15-29-27(32)34-16-19-7-9-23-24(14-28)26(36-25(23)12-19)13-21(31)8-6-18-4-3-5-22(11-18)33-2/h3-5,10-11,19H,6-9,12-13,15-16H2,1-2H3,(H,29,32)
InChIKeyUKZLYEMXSMBBKA-UHFFFAOYSA-N
XLogP4.70
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 ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ethyl 2-{[5-(3-methoxyphenyl)isoxazol-3-yl]carbonylamino}-4,5,6,7-tetrahydrobe nzo[b]thiophene-3-carboxylate
CID 15988715
N-[6-(tert-butyl)-3-cyano(4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)][5-(3-metho xyphenyl)isoxazol-3-yl]carboxamide
CID 17252880
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-tetrahydrobenzo[b]thiophen-2-yl))[5-(3-methoxyphenyl)isoxaz ol-3-yl]carboxamide
CID 17252874
2-{[5-(3-Methoxyphenyl)isoxazol-3-yl]carbonylamino}-6-methyl-4,5,6,7-tetrahydr obenzo[b]thiophene-3-carboxamide
CID 17252885
3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-N-(1,2-oxazol-3-ylmethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxamide
CID 24797411
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
CID 58152093
[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

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (CID 58152267) is [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate.
What is the SMILES notation for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is COc1cccc(CCC(=O)Cc2sc3c(c2C#N)CCC(COC(=O)NCc2cc(C)on2)C3)c1.
What is the InChIKey of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The InChIKey is UKZLYEMXSMBBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-17-10-20(30-35-17)15-29-27(32)34-16-19-7-9-23-24(14-28)26(36-25(23)12-19)13-21(31)8-6-18-4-3-5-22(11-18)33-2/h3-5,10-11,19H,6-9,12-13,15-16H2,1-2H3,(H,29,32).
What are the key properties of [3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
[3-cyano-2-[4-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate has a molecular weight of 507.61 g/mol, XLogP of 4.70, 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-(3-methoxyphenyl)-2-oxobutyl]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is sourced from PubChem (CID 58152267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).