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

C24H18Cl3N7O3S — CID 18376615

IUPAC4-[[[amino(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(C/N=C(\N)c2cnccn2)c1Cl
InChIInChI=1S/C24H18Cl3N7O3S/c1-37-17-7-14(26)6-15(23(35)33-18-3-2-13(25)9-31-18)20(17)34-24(36)21-19(27)12(11-38-21)8-32-22(28)16-10-29-4-5-30-16/h2-7,9-11H,8H2,1H3,(H2,28,32)(H,34,36)(H,31,33,35)
InChIKeyAFEKDTWBZCOSJS-UHFFFAOYSA-N
MW590.88 g/mol
LogP5.31
Rot. Bonds8

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

4-[[[amino(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (PubChem CID 18376615) has the molecular formula C24H18Cl3N7O3S and a molecular weight of 590.88 g/mol. Its IUPAC name is 4-[[[amino(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-[[[amino(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
PubChem CID18376615
Molecular FormulaC24H18Cl3N7O3S
Molecular Weight590.88 g/mol
Exact Mass589.03
IUPAC Name4-[[[amino(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(C/N=C(\N)c2cnccn2)c1Cl
InChIInChI=1S/C24H18Cl3N7O3S/c1-37-17-7-14(26)6-15(23(35)33-18-3-2-13(25)9-31-18)20(17)34-24(36)21-19(27)12(11-38-21)8-32-22(28)16-10-29-4-5-30-16/h2-7,9-11H,8H2,1H3,(H2,28,32)(H,34,36)(H,31,33,35)
InChIKeyAFEKDTWBZCOSJS-UHFFFAOYSA-N
XLogP5.31
TPSA144.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[amino(pyrazin-2-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(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide (CID 18376615) is 4-[[[amino(pyrazin-2-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(pyrazin-2-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(pyrazin-2-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)c2cnccn2)c1Cl.
What is the InChIKey of 4-[[[amino(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?
The InChIKey is AFEKDTWBZCOSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N7O3S/c1-37-17-7-14(26)6-15(23(35)33-18-3-2-13(25)9-31-18)20(17)34-24(36)21-19(27)12(11-38-21)8-32-22(28)16-10-29-4-5-30-16/h2-7,9-11H,8H2,1H3,(H2,28,32)(H,34,36)(H,31,33,35).
What are the key properties of 4-[[[amino(pyrazin-2-yl)methylidene]amino]methyl]-3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]thiophene-2-carboxamide?
4-[[[amino(pyrazin-2-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 590.88 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino(pyrazin-2-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 18376615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).