1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea

C54H60N12O9S4 — CID 91562800

About 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea

1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea (PubChem CID 91562800) has the molecular formula C54H60N12O9S4 and a molecular weight of 1149.42 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea
• PubChem CID: 91562800
• Molecular Formula: C54H60N12O9S4
• Molecular Weight: 1149.42 g/mol
• Exact Mass: 1148.35
• IUPAC Name: 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(NCCCN5CCCC5)ccc4c3=O)nc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(NCCCN5CCOCC5)ccc4c3=O)nc2)s1
• InChI: InChI=1S/C27H30N6O5S2.C27H30N6O4S2/c1-19-3-8-25(39-19)40(36,37)31-27(35)30-22-5-7-24(29-18-22)33-12-9-20-17-21(4-6-23(20)26(33)34)28-10-2-11-32-13-15-38-16-14-32;1-19-5-10-25(38-19)39(36,37)31-27(35)30-22-7-9-24(29-18-22)33-16-11-20-17-21(6-8-23(20)26(33)34)28-12-4-15-32-13-2-3-14-32/h3-9,12,17-18,28H,2,10-11,13-16H2,1H3,(H2,30,31,35);5-11,16-18,28H,2-4,12-15H2,1H3,(H2,30,31,35)
• InChIKey: AFFHOMQQLYKJJT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 260.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1149.42
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea (CID 91562800) is 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(NCCCN5CCCC5)ccc4c3=O)nc2)s1.Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(-n3ccc4cc(NCCCN5CCOCC5)ccc4c3=O)nc2)s1.

What is the InChIKey of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

The InChIKey is AFFHOMQQLYKJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5S2.C27H30N6O4S2/c1-19-3-8-25(39-19)40(36,37)31-27(35)30-22-5-7-24(29-18-22)33-12-9-20-17-21(4-6-23(20)26(33)34)28-10-2-11-32-13-15-38-16-14-32;1-19-5-10-25(38-19)39(36,37)31-27(35)30-22-7-9-24(29-18-22)33-16-11-20-17-21(6-8-23(20)26(33)34)28-12-4-15-32-13-2-3-14-32/h3-9,12,17-18,28H,2,10-11,13-16H2,1H3,(H2,30,31,35);5-11,16-18,28H,2-4,12-15H2,1H3,(H2,30,31,35).

What are the key properties of 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea?

1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea has a molecular weight of 1149.42 g/mol, XLogP of 7.56, 18 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[6-(3-morpholin-4-ylpropylamino)-1-oxoisoquinolin-2-yl]-3-pyridinyl]urea;1-(5-methylthiophen-2-yl)sulfonyl-3-[6-[1-oxo-6-(3-pyrrolidin-1-ylpropylamino)isoquinolin-2-yl]-3-pyridinyl]urea is sourced from PubChem (CID 91562800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).