[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate

C22H19N5O4S — CID 58152322

IUPAC[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCc1ccno1)C2
InChIInChI=1S/C22H19N5O4S/c23-11-18-17-5-4-15(30-22(29)25-13-16-7-9-26-31-16)10-19(17)32-21(18)27-20(28)6-3-14-2-1-8-24-12-14/h1-3,6-9,12,15H,4-5,10,13H2,(H,25,29)(H,27,28)/b6-3+
InChIKeyOXLZGRAMFJEBEZ-ZZXKWVIFSA-N
MW449.49 g/mol
LogP3.44
Rot. Bonds6

About [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate

[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (PubChem CID 58152322) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
PubChem CID58152322
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESN#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCc1ccno1)C2
InChIInChI=1S/C22H19N5O4S/c23-11-18-17-5-4-15(30-22(29)25-13-16-7-9-26-31-16)10-19(17)32-21(18)27-20(28)6-3-14-2-1-8-24-12-14/h1-3,6-9,12,15H,4-5,10,13H2,(H,25,29)(H,27,28)/b6-3+
InChIKeyOXLZGRAMFJEBEZ-ZZXKWVIFSA-N
XLogP3.44
TPSA130.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The IUPAC name of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (CID 58152322) is [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate.
What is the SMILES notation for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The canonical SMILES for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate is N#Cc1c(NC(=O)/C=C/c2cccnc2)sc2c1CCC(OC(=O)NCc1ccno1)C2.
What is the InChIKey of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The InChIKey is OXLZGRAMFJEBEZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H19N5O4S/c23-11-18-17-5-4-15(30-22(29)25-13-16-7-9-26-31-16)10-19(17)32-21(18)27-20(28)6-3-14-2-1-8-24-12-14/h1-3,6-9,12,15H,4-5,10,13H2,(H,25,29)(H,27,28)/b6-3+.
What are the key properties of [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
[3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate has a molecular weight of 449.49 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate is sourced from PubChem (CID 58152322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).