3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide

C23H19Cl3N6O3S — CID 18376720

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide
SMILESCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIInChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
InChIKeyLLHSZBPXQIOQJJ-UHFFFAOYSA-N
MW565.87 g/mol
LogP5.90
Rot. Bonds8

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 18376720) has the molecular formula C23H19Cl3N6O3S and a molecular weight of 565.87 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide
PubChem CID18376720
Molecular FormulaC23H19Cl3N6O3S
Molecular Weight565.87 g/mol
Exact Mass564.03
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide
SMILESCNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl
InChIInChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33)
InChIKeyLLHSZBPXQIOQJJ-UHFFFAOYSA-N
XLogP5.90
TPSA110.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.87
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide (CID 18376720) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide is CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is LLHSZBPXQIOQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl3N6O3S/c1-27-23-28-5-6-32(23)10-12-11-36-20(18(12)26)22(34)31-19-15(7-14(25)8-16(19)35-2)21(33)30-17-4-3-13(24)9-29-17/h3-9,11H,10H2,1-2H3,(H,27,28)(H,31,34)(H,29,30,33).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 565.87 g/mol, XLogP of 5.90, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[2-(methylamino)imidazol-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 18376720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).