[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate

C25H28N4O5S — CID 143626240

IUPAC[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESC=C/C=C(/CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2)C(=C)OCC
InChIInChI=1S/C25H28N4O5S/c1-4-6-17(16(3)32-5-2)7-10-23(30)29-24-21(14-26)20-9-8-18(13-22(20)35-24)33-25(31)27-15-19-11-12-28-34-19/h4,6,11-12,18H,1,3,5,7-10,13,15H2,2H3,(H,27,31)(H,29,30)/b17-6-
InChIKeyWGHROGHQSVNZNA-FMQZQXMHSA-N
MW496.59 g/mol
LogP4.77
Rot. Bonds11

About [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate

[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (PubChem CID 143626240) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
PubChem CID143626240
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Name[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESC=C/C=C(/CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2)C(=C)OCC
InChIInChI=1S/C25H28N4O5S/c1-4-6-17(16(3)32-5-2)7-10-23(30)29-24-21(14-26)20-9-8-18(13-22(20)35-24)33-25(31)27-15-19-11-12-28-34-19/h4,6,11-12,18H,1,3,5,7-10,13,15H2,2H3,(H,27,31)(H,29,30)/b17-6-
InChIKeyWGHROGHQSVNZNA-FMQZQXMHSA-N
XLogP4.77
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-(1,3-thiazol-2-ylmethyl)carbamate
CID 143626499
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,3-thiazol-2-ylmethyl)carbamate
CID 66943854
ethyl 3-cyano-2-[[(4Z)-4-(1-fluoroethenyl)hepta-4,6-dienoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 143274767
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate
CID 58152207
[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
CID 143626309
[3-cyano-2-(3-phenylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 66942032
[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 66942411
[3-cyano-2-[3-(furan-2-yl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate
CID 66942370
[3-cyano-2-(3-thiophen-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-2-ylmethyl)carbamate
CID 66944316
[3-cyano-2-[3-(3-methoxyphenyl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2-methylpyrazol-3-yl)methyl]carbamate
CID 66944219
[3-cyano-2-(3-pyridin-3-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(pyridin-3-ylmethyl)carbamate
CID 66943322
[3-cyano-2-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(3-methyl-1,2-oxazol-4-yl)methyl]carbamate
CID 87212545

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The IUPAC name of [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate (CID 143626240) is [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]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-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The canonical SMILES for [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate is C=C/C=C(/CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NCc1ccno1)C2)C(=C)OCC.
What is the InChIKey of [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
The InChIKey is WGHROGHQSVNZNA-FMQZQXMHSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-4-6-17(16(3)32-5-2)7-10-23(30)29-24-21(14-26)20-9-8-18(13-22(20)35-24)33-25(31)27-15-19-11-12-28-34-19/h4,6,11-12,18H,1,3,5,7-10,13,15H2,2H3,(H,27,31)(H,29,30)/b17-6-.
What are the key properties of [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate?
[3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate has a molecular weight of 496.59 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(4Z)-4-(1-ethoxyethenyl)hepta-4,6-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(1,2-oxazol-5-ylmethyl)carbamate is sourced from PubChem (CID 143626240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).