[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate

C23H27N3O4S — CID 143626309

IUPAC[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
SMILESC=C/C(=C\C(=C)CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NC1CC1)C2)OC
InChIInChI=1S/C23H27N3O4S/c1-4-16(29-3)11-14(2)5-10-21(27)26-22-19(13-24)18-9-8-17(12-20(18)31-22)30-23(28)25-15-6-7-15/h4,11,15,17H,1-2,5-10,12H2,3H3,(H,25,28)(H,26,27)/b16-11+
InChIKeyXGDZHEDCNUBMDL-LFIBNONCSA-N
MW441.55 g/mol
LogP4.36
Rot. Bonds9

About [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate

[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate (PubChem CID 143626309) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
PubChem CID143626309
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
SMILESC=C/C(=C\C(=C)CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NC1CC1)C2)OC
InChIInChI=1S/C23H27N3O4S/c1-4-16(29-3)11-14(2)5-10-21(27)26-22-19(13-24)18-9-8-17(12-20(18)31-22)30-23(28)25-15-6-7-15/h4,11,15,17H,1-2,5-10,12H2,3H3,(H,25,28)(H,26,27)/b16-11+
InChIKeyXGDZHEDCNUBMDL-LFIBNONCSA-N
XLogP4.36
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] morpholine-4-carboxylate
CID 143626478
[3-cyano-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(oxetan-3-yl)carbamate
CID 87212765
[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
4-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 745671
4-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 3678738
5-bromo-N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide
CID 103601665
N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-chloropropanamide
CID 5140936
[3-cyano-2-(3-thiophen-2-ylprop-2-enoylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-methyl-N-prop-2-enylcarbamate
CID 66944856
[3-cyano-2-[[(2E)-4-(ethenyliminomethyl)penta-2,4-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] pyrrolidine-1-carboxylate;molecular hydrogen
CID 143626536
[3-cyano-2-[[(2E,4E)-4-[(methylideneamino)methylidene]hexa-2,5-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(2,5-dimethylpyrazol-3-yl)methyl]carbamate
CID 143626229
[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
CID 71125572
[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

Frequently Asked Questions

What is the IUPAC name of [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate?
The IUPAC name of [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) is [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate.
What is the SMILES notation for [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate?
The canonical SMILES for [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate is C=C/C(=C\C(=C)CCC(=O)Nc1sc2c(c1C#N)CCC(OC(=O)NC1CC1)C2)OC.
What is the InChIKey of [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate?
The InChIKey is XGDZHEDCNUBMDL-LFIBNONCSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-4-16(29-3)11-14(2)5-10-21(27)26-22-19(13-24)18-9-8-17(12-20(18)31-22)30-23(28)25-15-6-7-15/h4,11,15,17H,1-2,5-10,12H2,3H3,(H,25,28)(H,26,27)/b16-11+.
What are the key properties of [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate?
[3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate has a molecular weight of 441.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-2-[[(5E)-6-methoxy-4-methylideneocta-5,7-dienoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate is sourced from PubChem (CID 143626309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).