3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide

C23H21Cl3N4O3S — CID 16731978

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide (PubChem CID 16731978) has the molecular formula C23H21Cl3N4O3S and a molecular weight of 539.87 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide
• PubChem CID: 16731978
• Molecular Formula: C23H21Cl3N4O3S
• Molecular Weight: 539.87 g/mol
• Exact Mass: 538.04
• IUPAC Name: 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide
• SMILES: COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCCC2)c1Cl
• InChI: InChI=1S/C23H21Cl3N4O3S/c1-33-17-9-15(25)8-16(22(31)28-18-5-4-14(24)10-27-18)20(17)29-23(32)21-19(26)13(12-34-21)11-30-6-2-3-7-30/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,29,32)(H,27,28,31)
• InChIKey: DGAZPLXRUCDHFC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.87
LogP ≤ 5	6.21
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-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide (CID 16731978) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN2CCCC2)c1Cl.

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

The InChIKey is DGAZPLXRUCDHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl3N4O3S/c1-33-17-9-15(25)8-16(22(31)28-18-5-4-14(24)10-27-18)20(17)29-23(32)21-19(26)13(12-34-21)11-30-6-2-3-7-30/h4-5,8-10,12H,2-3,6-7,11H2,1H3,(H,29,32)(H,27,28,31).

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

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide has a molecular weight of 539.87 g/mol, XLogP of 6.21, 7 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-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 16731978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).