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

C25H26N4O4S — CID 58152242

IUPAC[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC2CCc3c(sc(NC(=O)CC(C)c4ccccc4)c3C#N)C2)on1
InChIInChI=1S/C25H26N4O4S/c1-15(17-6-4-3-5-7-17)10-23(30)28-24-21(13-26)20-9-8-18(12-22(20)34-24)32-25(31)27-14-19-11-16(2)29-33-19/h3-7,11,15,18H,8-10,12,14H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyJETQFFIXEREEHO-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.83
Rot. Bonds7

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

[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate (PubChem CID 58152242) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
PubChem CID58152242
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OC2CCc3c(sc(NC(=O)CC(C)c4ccccc4)c3C#N)C2)on1
InChIInChI=1S/C25H26N4O4S/c1-15(17-6-4-3-5-7-17)10-23(30)28-24-21(13-26)20-9-8-18(12-22(20)34-24)32-25(31)27-14-19-11-16(2)29-33-19/h3-7,11,15,18H,8-10,12,14H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyJETQFFIXEREEHO-UHFFFAOYSA-N
XLogP4.83
TPSA117.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate (CID 58152242) is [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate.
What is the SMILES notation for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate is Cc1cc(CNC(=O)OC2CCc3c(sc(NC(=O)CC(C)c4ccccc4)c3C#N)C2)on1.
What is the InChIKey of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate?
The InChIKey is JETQFFIXEREEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-15(17-6-4-3-5-7-17)10-23(30)28-24-21(13-26)20-9-8-18(12-22(20)34-24)32-25(31)27-14-19-11-16(2)29-33-19/h3-7,11,15,18H,8-10,12,14H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate?
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate has a molecular weight of 478.57 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-5-yl)methyl]carbamate is sourced from PubChem (CID 58152242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).