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

C25H26N4O5S — CID 66943133

IUPAC[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCc2cnoc2C)C3)c1
InChIInChI=1S/C25H26N4O5S/c1-15-17(14-28-34-15)13-27-25(31)33-19-7-8-20-21(12-26)24(35-22(20)11-19)29-23(30)9-6-16-4-3-5-18(10-16)32-2/h3-5,10,14,19H,6-9,11,13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyMDMNPXCVXQKXEN-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.28
Rot. Bonds8

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

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 66943133) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
PubChem CID66943133
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Name[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCc2cnoc2C)C3)c1
InChIInChI=1S/C25H26N4O5S/c1-15-17(14-28-34-15)13-27-25(31)33-19-7-8-20-21(12-26)24(35-22(20)11-19)29-23(30)9-6-16-4-3-5-18(10-16)32-2/h3-5,10,14,19H,6-9,11,13H2,1-2H3,(H,27,31)(H,29,30)
InChIKeyMDMNPXCVXQKXEN-UHFFFAOYSA-N
XLogP4.28
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 66943133) is [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate.
What is the SMILES notation for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate is COc1cccc(CCC(=O)Nc2sc3c(c2C#N)CCC(OC(=O)NCc2cnoc2C)C3)c1.
What is the InChIKey of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The InChIKey is MDMNPXCVXQKXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5S/c1-15-17(14-28-34-15)13-27-25(31)33-19-7-8-20-21(12-26)24(35-22(20)11-19)29-23(30)9-6-16-4-3-5-18(10-16)32-2/h3-5,10,14,19H,6-9,11,13H2,1-2H3,(H,27,31)(H,29,30).
What are the key properties of [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate?
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 494.57 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(5-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 66943133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).