3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide

C20H13Cl3N4O3S — CID 18376644

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide (PubChem CID 18376644) has the molecular formula C20H13Cl3N4O3S and a molecular weight of 495.78 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide
• PubChem CID: 18376644
• Molecular Formula: C20H13Cl3N4O3S
• Molecular Weight: 495.78 g/mol
• Exact Mass: 493.98
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide
• SMILES: COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CC#N)c1Cl
• InChI: InChI=1S/C20H13Cl3N4O3S/c1-30-14-7-12(22)6-13(19(28)26-15-3-2-11(21)8-25-15)17(14)27-20(29)18-16(23)10(4-5-24)9-31-18/h2-3,6-9H,4H2,1H3,(H,27,29)(H,25,26,28)
• InChIKey: IQQLZUVKODSVFV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 104.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.78
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide (CID 18376644) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CC#N)c1Cl.

What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide?

The InChIKey is IQQLZUVKODSVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N4O3S/c1-30-14-7-12(22)6-13(19(28)26-15-3-2-11(21)8-25-15)17(14)27-20(29)18-16(23)10(4-5-24)9-31-18/h2-3,6-9H,4H2,1H3,(H,27,29)(H,25,26,28).

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

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(cyanomethyl)thiophene-2-carboxamide has a molecular weight of 495.78 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-(cyanomethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).