2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide

C24H20Cl2N4O3S2 — CID 89385246

IUPAC2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)NCC2=CCNC=C2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C24H20Cl2N4O3S2/c1-13(16-12-34-22(21(16)31)15-2-3-17(25)18(26)10-15)29-30-24(33)20-5-4-19(35-20)23(32)28-11-14-6-8-27-9-7-14/h2-8,10,12,27,31H,9,11H2,1H3,(H,28,32)(H,30,33)/b29-13+
InChIKeyBTMVSQVJCQIDKZ-VFLNYLIXSA-N
MW547.49 g/mol
LogP5.42
Rot. Bonds7

About 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide

2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide (PubChem CID 89385246) has the molecular formula C24H20Cl2N4O3S2 and a molecular weight of 547.49 g/mol. Its IUPAC name is 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
PubChem CID89385246
Molecular FormulaC24H20Cl2N4O3S2
Molecular Weight547.49 g/mol
Exact Mass546.04
IUPAC Name2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide
SMILESC/C(=N\NC(=O)c1ccc(C(=O)NCC2=CCNC=C2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O
InChIInChI=1S/C24H20Cl2N4O3S2/c1-13(16-12-34-22(21(16)31)15-2-3-17(25)18(26)10-15)29-30-24(33)20-5-4-19(35-20)23(32)28-11-14-6-8-27-9-7-14/h2-8,10,12,27,31H,9,11H2,1H3,(H,28,32)(H,30,33)/b29-13+
InChIKeyBTMVSQVJCQIDKZ-VFLNYLIXSA-N
XLogP5.42
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.49
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide (CID 89385246) is 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide is C/C(=N\NC(=O)c1ccc(C(=O)NCC2=CCNC=C2)s1)c1csc(-c2ccc(Cl)c(Cl)c2)c1O.
What is the InChIKey of 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
The InChIKey is BTMVSQVJCQIDKZ-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H20Cl2N4O3S2/c1-13(16-12-34-22(21(16)31)15-2-3-17(25)18(26)10-15)29-30-24(33)20-5-4-19(35-20)23(32)28-11-14-6-8-27-9-7-14/h2-8,10,12,27,31H,9,11H2,1H3,(H,28,32)(H,30,33)/b29-13+.
What are the key properties of 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide?
2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide has a molecular weight of 547.49 g/mol, XLogP of 5.42, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-5-N-(1,2-dihydropyridin-4-ylmethyl)thiophene-2,5-dicarboxamide is sourced from PubChem (CID 89385246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).