4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide

C26H26N2O3S — CID 142180468

IUPAC4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide
SMILESC=C(/C=C(/C)OC)N(C)C(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C26H26N2O3S/c1-18(16-19(2)30-4)28(3)26(29)25-24(31-5)22(17-32-25)27-23(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-17H,1H2,2-5H3/b19-16-
InChIKeyVLKMEPIEFIPQHT-MNDPQUGUSA-N
MW446.57 g/mol
LogP6.06
Rot. Bonds8

About 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide

4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide (PubChem CID 142180468) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide
PubChem CID142180468
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide
SMILESC=C(/C=C(/C)OC)N(C)C(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC
InChIInChI=1S/C26H26N2O3S/c1-18(16-19(2)30-4)28(3)26(29)25-24(31-5)22(17-32-25)27-23(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-17H,1H2,2-5H3/b19-16-
InChIKeyVLKMEPIEFIPQHT-MNDPQUGUSA-N
XLogP6.06
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide?
The IUPAC name of 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide (CID 142180468) is 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide?
The canonical SMILES for 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide is C=C(/C=C(/C)OC)N(C)C(=O)c1scc(N=C(c2ccccc2)c2ccccc2)c1OC.
What is the InChIKey of 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide?
The InChIKey is VLKMEPIEFIPQHT-MNDPQUGUSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-18(16-19(2)30-4)28(3)26(29)25-24(31-5)22(17-32-25)27-23(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h6-17H,1H2,2-5H3/b19-16-.
What are the key properties of 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide?
4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide has a molecular weight of 446.57 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzhydrylideneamino)-3-methoxy-N-[(3Z)-4-methoxypenta-1,3-dien-2-yl]-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 142180468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).