(E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide

C22H27NO2S — CID 142271520

IUPAC(E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide
SMILESC/C=C/C(C(=O)NCC1(c2csc3ccccc23)CCCCC1)=C(/C)O
InChIInChI=1S/C22H27NO2S/c1-3-9-17(16(2)24)21(25)23-15-22(12-7-4-8-13-22)19-14-26-20-11-6-5-10-18(19)20/h3,5-6,9-11,14,24H,4,7-8,12-13,15H2,1-2H3,(H,23,25)/b9-3+,17-16+
InChIKeyFOBOPABWMITTIW-NFKCZWBASA-N
MW369.53 g/mol
LogP5.63
Rot. Bonds5

About (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide

(E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide (PubChem CID 142271520) has the molecular formula C22H27NO2S and a molecular weight of 369.53 g/mol. Its IUPAC name is (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide.

Molecular Properties

Compound Name(E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide
PubChem CID142271520
Molecular FormulaC22H27NO2S
Molecular Weight369.53 g/mol
Exact Mass369.18
IUPAC Name(E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide
SMILESC/C=C/C(C(=O)NCC1(c2csc3ccccc23)CCCCC1)=C(/C)O
InChIInChI=1S/C22H27NO2S/c1-3-9-17(16(2)24)21(25)23-15-22(12-7-4-8-13-22)19-14-26-20-11-6-5-10-18(19)20/h3,5-6,9-11,14,24H,4,7-8,12-13,15H2,1-2H3,(H,23,25)/b9-3+,17-16+
InChIKeyFOBOPABWMITTIW-NFKCZWBASA-N
XLogP5.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.53
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide?
The IUPAC name of (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide (CID 142271520) is (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide.
What is the SMILES notation for (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide?
The canonical SMILES for (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide is C/C=C/C(C(=O)NCC1(c2csc3ccccc23)CCCCC1)=C(/C)O.
What is the InChIKey of (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide?
The InChIKey is FOBOPABWMITTIW-NFKCZWBASA-N. The full InChI is InChI=1S/C22H27NO2S/c1-3-9-17(16(2)24)21(25)23-15-22(12-7-4-8-13-22)19-14-26-20-11-6-5-10-18(19)20/h3,5-6,9-11,14,24H,4,7-8,12-13,15H2,1-2H3,(H,23,25)/b9-3+,17-16+.
What are the key properties of (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide?
(E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide has a molecular weight of 369.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-N-[[1-(1-benzothiophen-3-yl)cyclohexyl]methyl]-2-(1-hydroxyethylidene)pent-3-enamide is sourced from PubChem (CID 142271520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).