3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide

C22H16Cl3N5O3S2 — CID 18376692

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

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide (PubChem CID 18376692) has the molecular formula C22H16Cl3N5O3S2 and a molecular weight of 568.90 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide
• PubChem CID: 18376692
• Molecular Formula: C22H16Cl3N5O3S2
• Molecular Weight: 568.90 g/mol
• Exact Mass: 566.98
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide
• SMILES: COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CSc2ncc[nH]2)c1Cl
• InChI: InChI=1S/C22H16Cl3N5O3S2/c1-33-15-7-13(24)6-14(20(31)29-16-3-2-12(23)8-28-16)18(15)30-21(32)19-17(25)11(9-34-19)10-35-22-26-4-5-27-22/h2-9H,10H2,1H3,(H,26,27)(H,30,32)(H,28,29,31)
• InChIKey: QGHRPBPYOREXAU-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.90
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide (CID 18376692) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CSc2ncc[nH]2)c1Cl.

What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide?

The InChIKey is QGHRPBPYOREXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N5O3S2/c1-33-15-7-13(24)6-14(20(31)29-16-3-2-12(23)8-28-16)18(15)30-21(32)19-17(25)11(9-34-19)10-35-22-26-4-5-27-22/h2-9H,10H2,1H3,(H,26,27)(H,30,32)(H,28,29,31).

What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide?

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide has a molecular weight of 568.90 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-(1H-imidazol-2-ylsulfanylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).