3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

C24H22Cl2N4O3S2 — CID 17317932

About 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide

3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17317932) has the molecular formula C24H22Cl2N4O3S2 and a molecular weight of 549.51 g/mol. Its IUPAC name is 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• PubChem CID: 17317932
• Molecular Formula: C24H22Cl2N4O3S2
• Molecular Weight: 549.51 g/mol
• Exact Mass: 548.05
• IUPAC Name: 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
• SMILES: COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1Cl
• InChI: InChI=1S/C24H22Cl2N4O3S2/c1-33-21-18(25)13-15(14-19(21)26)22(31)28-24(34)27-16-4-6-17(7-5-16)29-8-10-30(11-9-29)23(32)20-3-2-12-35-20/h2-7,12-14H,8-11H2,1H3,(H2,27,28,31,34)
• InChIKey: WAPKEMWXNLBGBW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.51
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The IUPAC name of 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17317932) is 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is COc1c(Cl)cc(C(=O)NC(=S)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)cc1Cl.

What is the InChIKey of 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

The InChIKey is WAPKEMWXNLBGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3S2/c1-33-21-18(25)13-15(14-19(21)26)22(31)28-24(34)27-16-4-6-17(7-5-16)29-8-10-30(11-9-29)23(32)20-3-2-12-35-20/h2-7,12-14H,8-11H2,1H3,(H2,27,28,31,34).

What are the key properties of 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide?

3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 549.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-4-methoxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17317932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).