1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea

C29H32ClN5O3S2 — CID 142210246

About 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea

1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea (PubChem CID 142210246) has the molecular formula C29H32ClN5O3S2 and a molecular weight of 598.19 g/mol. Its IUPAC name is 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea
• PubChem CID: 142210246
• Molecular Formula: C29H32ClN5O3S2
• Molecular Weight: 598.19 g/mol
• Exact Mass: 597.16
• IUPAC Name: 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea
• SMILES: Cc1sc(SNC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCCCC5)ccc4C3=O)cc2)cc1Cl
• InChI: InChI=1S/C29H32ClN5O3S2/c1-19-25(30)18-27(39-19)40-33-29(38)32-21-6-9-23(10-7-21)35-26(36)17-20-16-22(8-11-24(20)28(35)37)31-12-5-15-34-13-3-2-4-14-34/h6-11,16,18,31H,2-5,12-15,17H2,1H3,(H2,32,33,38)
• InChIKey: UJQPRGJJSOYKAO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 93.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.19
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea?

The IUPAC name of 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea (CID 142210246) is 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea.

What is the SMILES notation for 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea?

The canonical SMILES for 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea is Cc1sc(SNC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCCCC5)ccc4C3=O)cc2)cc1Cl.

What is the InChIKey of 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea?

The InChIKey is UJQPRGJJSOYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O3S2/c1-19-25(30)18-27(39-19)40-33-29(38)32-21-6-9-23(10-7-21)35-26(36)17-20-16-22(8-11-24(20)28(35)37)31-12-5-15-34-13-3-2-4-14-34/h6-11,16,18,31H,2-5,12-15,17H2,1H3,(H2,32,33,38).

What are the key properties of 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea?

1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea has a molecular weight of 598.19 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-5-methylthiophen-2-yl)sulfanyl-3-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]phenyl]urea is sourced from PubChem (CID 142210246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).