2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide

C27H32N2O3S — CID 146371329

IUPAC2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide
SMILESC=CCC=CC=CC=C(CC=C)c1cc2cc(C(N)=O)c(OCCN3CCOCC3)cc2s1
InChIInChI=1S/C27H32N2O3S/c1-3-5-6-7-8-9-11-21(10-4-2)25-19-22-18-23(27(28)30)24(20-26(22)33-25)32-17-14-29-12-15-31-16-13-29/h3-4,6-9,11,18-20H,1-2,5,10,12-17H2,(H2,28,30)
InChIKeyZYIGLZBVHKOMDV-UHFFFAOYSA-N
MW464.63 g/mol
LogP5.36
Rot. Bonds12

About 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide

2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide (PubChem CID 146371329) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide
PubChem CID146371329
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC Name2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide
SMILESC=CCC=CC=CC=C(CC=C)c1cc2cc(C(N)=O)c(OCCN3CCOCC3)cc2s1
InChIInChI=1S/C27H32N2O3S/c1-3-5-6-7-8-9-11-21(10-4-2)25-19-22-18-23(27(28)30)24(20-26(22)33-25)32-17-14-29-12-15-31-16-13-29/h3-4,6-9,11,18-20H,1-2,5,10,12-17H2,(H2,28,30)
InChIKeyZYIGLZBVHKOMDV-UHFFFAOYSA-N
XLogP5.36
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4Z,6E,8E)-dodeca-1,4,6,8,11-pentaen-4-yl]-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146371444
1-dodeca-1,4,6,8,11-pentaen-4-yl-6-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146371445
1-dodeca-1,4,6,8,11-pentaen-4-yl-3-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 146371385
1-dodeca-2,4,6,9,11-pentaen-2-yl-3-(2-morpholin-4-ylethoxy)naphthalene-2-carboxamide
CID 146371397
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
2-morpholin-4-ylethyl but-3-enoate
CID 163582404
4-(2-morpholin-4-ylethoxy)-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 70241021
3-fluoro-4-(2-morpholin-4-ylethoxy)benzamide
CID 22318780
2-(carbamoylamino)-5-[4-(2-morpholin-4-ylethoxy)phenyl]thiophene-3-carboxamide
CID 10221992
methyl 5-(2-morpholin-4-ylethoxy)-2,1,3-benzothiadiazole-6-carboxylate
CID 146371311
4-amino-2-[4-(2-morpholin-4-ylethoxy)phenyl]thieno[3,2-c]pyridine-7-carboxamide
CID 10475997
1-(4-morpholin-4-ylbutoxy)naphthalene-2-carboxamide
CID 153402720

Frequently Asked Questions

What is the IUPAC name of 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide?
The IUPAC name of 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide (CID 146371329) is 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide.
What is the SMILES notation for 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide?
The canonical SMILES for 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide is C=CCC=CC=CC=C(CC=C)c1cc2cc(C(N)=O)c(OCCN3CCOCC3)cc2s1.
What is the InChIKey of 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide?
The InChIKey is ZYIGLZBVHKOMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-3-5-6-7-8-9-11-21(10-4-2)25-19-22-18-23(27(28)30)24(20-26(22)33-25)32-17-14-29-12-15-31-16-13-29/h3-4,6-9,11,18-20H,1-2,5,10,12-17H2,(H2,28,30).
What are the key properties of 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide?
2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide has a molecular weight of 464.63 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodeca-1,4,6,8,11-pentaen-4-yl-6-(2-morpholin-4-ylethoxy)-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 146371329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).