4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide

About 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide

4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 22612506) has the molecular formula C25H19Cl3N6O3S and a molecular weight of 589.89 g/mol. Its IUPAC name is 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name	4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
PubChem CID	22612506
Molecular Formula	C25H19Cl3N6O3S
Molecular Weight	589.89 g/mol
Exact Mass	588.03
IUPAC Name	4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
SMILES	COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(C/N=C(\N)c2ccncc2)c1Cl
InChI	InChI=1S/C25H19Cl3N6O3S/c1-37-18-9-16(27)8-17(24(35)33-19-3-2-15(26)11-31-19)21(18)34-25(36)22-20(28)14(12-38-22)10-32-23(29)13-4-6-30-7-5-13/h2-9,11-12H,10H2,1H3,(H2,29,32)(H,34,36)(H,31,33,35)
InChIKey	YRUQYNSELDWLTJ-UHFFFAOYSA-N
XLogP	5.92
TPSA	131.59 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.89
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?

The IUPAC name of 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (CID 22612506) is 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide.

What is the SMILES notation for 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?

The canonical SMILES for 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(C/N=C(\N)c2ccncc2)c1Cl.

What is the InChIKey of 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?

The InChIKey is YRUQYNSELDWLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl3N6O3S/c1-37-18-9-16(27)8-17(24(35)33-19-3-2-15(26)11-31-19)21(18)34-25(36)22-20(28)14(12-38-22)10-32-23(29)13-4-6-30-7-5-13/h2-9,11-12H,10H2,1H3,(H2,29,32)(H,34,36)(H,31,33,35).

What are the key properties of 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?

4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide has a molecular weight of 589.89 g/mol, XLogP of 5.92, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[amino(pyridin-4-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 22612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).