(5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide

C23H29ClN4O3S — CID 170101764

IUPAC(5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCCN(C)SC1(CO/C=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1
InChIInChI=1S/C23H29ClN4O3S/c1-4-27(2)32-23(9-10-23)15-31-14-20-17(12-25)11-19(22(30)28(20)3)21(29)26-13-16-5-7-18(24)8-6-16/h5-8,11-12,14H,4,9-10,13,15,25H2,1-3H3,(H,26,29)/b17-12-,20-14-
InChIKeyFUPJCRMUAOUBQK-PUKSVNQNSA-N
MW477.03 g/mol
LogP1.55
Rot. Bonds9

About (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide

(5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide (PubChem CID 170101764) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name(5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide
PubChem CID170101764
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC Name(5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide
SMILESCCN(C)SC1(CO/C=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1
InChIInChI=1S/C23H29ClN4O3S/c1-4-27(2)32-23(9-10-23)15-31-14-20-17(12-25)11-19(22(30)28(20)3)21(29)26-13-16-5-7-18(24)8-6-16/h5-8,11-12,14H,4,9-10,13,15,25H2,1-3H3,(H,26,29)/b17-12-,20-14-
InChIKeyFUPJCRMUAOUBQK-PUKSVNQNSA-N
XLogP1.55
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide?
The IUPAC name of (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide (CID 170101764) is (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide.
What is the SMILES notation for (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide?
The canonical SMILES for (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide is CCN(C)SC1(CO/C=c2/c(=C\N)cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n2C)CC1.
What is the InChIKey of (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide?
The InChIKey is FUPJCRMUAOUBQK-PUKSVNQNSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-4-27(2)32-23(9-10-23)15-31-14-20-17(12-25)11-19(22(30)28(20)3)21(29)26-13-16-5-7-18(24)8-6-16/h5-8,11-12,14H,4,9-10,13,15,25H2,1-3H3,(H,26,29)/b17-12-,20-14-.
What are the key properties of (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide?
(5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide has a molecular weight of 477.03 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6Z)-5-(aminomethylidene)-N-[(4-chlorophenyl)methyl]-6-[[1-[ethyl(methyl)amino]sulfanylcyclopropyl]methoxymethylidene]-1-methyl-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 170101764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).