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

C26H28N4O4S — CID 66942054

IUPAC[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)CC(C)c4ccccc4)c3C#N)C2)no1
InChIInChI=1S/C26H28N4O4S/c1-16(19-6-4-3-5-7-19)10-24(31)29-25-22(13-27)21-9-8-18(12-23(21)35-25)15-33-26(32)28-14-20-11-17(2)34-30-20/h3-7,11,16,18H,8-10,12,14-15H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyLKBPHGMQZOWUFI-UHFFFAOYSA-N
MW492.60 g/mol
LogP5.08
Rot. Bonds8

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

[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (PubChem CID 66942054) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is [3-cyano-2-(3-phenylbutanoylamino)-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-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
PubChem CID66942054
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Name[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
SMILESCc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)CC(C)c4ccccc4)c3C#N)C2)no1
InChIInChI=1S/C26H28N4O4S/c1-16(19-6-4-3-5-7-19)10-24(31)29-25-22(13-27)21-9-8-18(12-23(21)35-25)15-33-26(32)28-14-20-11-17(2)34-30-20/h3-7,11,16,18H,8-10,12,14-15H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyLKBPHGMQZOWUFI-UHFFFAOYSA-N
XLogP5.08
TPSA117.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-cyano-2-(3-phenylbutanoylamino)-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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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-(3-phenylbutanoylamino)-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-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate (CID 66942054) is [3-cyano-2-(3-phenylbutanoylamino)-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-(3-phenylbutanoylamino)-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-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is Cc1cc(CNC(=O)OCC2CCc3c(sc(NC(=O)CC(C)c4ccccc4)c3C#N)C2)no1.
What is the InChIKey of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
The InChIKey is LKBPHGMQZOWUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-16(19-6-4-3-5-7-19)10-24(31)29-25-22(13-27)21-9-8-18(12-23(21)35-25)15-33-26(32)28-14-20-11-17(2)34-30-20/h3-7,11,16,18H,8-10,12,14-15H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of [3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate?
[3-cyano-2-(3-phenylbutanoylamino)-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 492.60 g/mol, XLogP of 5.08, 8 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]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate is sourced from PubChem (CID 66942054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).