1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

C23H23ClN6O4S2 — CID 20799924

About 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 20799924) has the molecular formula C23H23ClN6O4S2 and a molecular weight of 547.06 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 20799924
• Molecular Formula: C23H23ClN6O4S2
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.09
• IUPAC Name: 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(CN(C)C)c2c1
• InChI: InChI=1S/C23H23ClN6O4S2/c1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21/h4-11,13,25H,12H2,1-3H3,(H2,27,28,32)
• InChIKey: KCYIRAPKXYKCCR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea (CID 20799924) is 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is CNc1ccc2c(=O)n(-c3ccc(NC(=O)NS(=O)(=O)c4ccc(Cl)s4)cn3)cc(CN(C)C)c2c1.

What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is KCYIRAPKXYKCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O4S2/c1-25-15-4-6-17-18(10-15)14(12-29(2)3)13-30(22(17)31)20-8-5-16(11-26-20)27-23(32)28-36(33,34)21-9-7-19(24)35-21/h4-11,13,25H,12H2,1-3H3,(H2,27,28,32).

What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 547.06 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chlorothiophen-2-yl)sulfonyl-3-[6-[4-[(dimethylamino)methyl]-6-(methylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 20799924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).