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

C27H30N4O5S — CID 58152229

IUPAC[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCC(COC(=O)NCc2conc2C)C3)c1
InChIInChI=1S/C27H30N4O5S/c1-16(19-5-4-6-21(11-19)34-3)9-25(32)30-26-23(12-28)22-8-7-18(10-24(22)37-26)14-35-27(33)29-13-20-15-36-31-17(20)2/h4-6,11,15-16,18H,7-10,13-14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyTYUOUVZDCVYXJH-UHFFFAOYSA-N
MW522.63 g/mol
LogP5.09
Rot. Bonds9

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

[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (PubChem CID 58152229) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.

Molecular Properties

Compound Name[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
PubChem CID58152229
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
SMILESCOc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCC(COC(=O)NCc2conc2C)C3)c1
InChIInChI=1S/C27H30N4O5S/c1-16(19-5-4-6-21(11-19)34-3)9-25(32)30-26-23(12-28)22-8-7-18(10-24(22)37-26)14-35-27(33)29-13-20-15-36-31-17(20)2/h4-6,11,15-16,18H,7-10,13-14H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyTYUOUVZDCVYXJH-UHFFFAOYSA-N
XLogP5.09
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The IUPAC name of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate (CID 58152229) is [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate.
What is the SMILES notation for [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The canonical SMILES for [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is COc1cccc(C(C)CC(=O)Nc2sc3c(c2C#N)CCC(COC(=O)NCc2conc2C)C3)c1.
What is the InChIKey of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
The InChIKey is TYUOUVZDCVYXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-16(19-5-4-6-21(11-19)34-3)9-25(32)30-26-23(12-28)22-8-7-18(10-24(22)37-26)14-35-27(33)29-13-20-15-36-31-17(20)2/h4-6,11,15-16,18H,7-10,13-14H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of [3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate?
[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate has a molecular weight of 522.63 g/mol, XLogP of 5.09, 9 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)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate is sourced from PubChem (CID 58152229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).