4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile

C30H27ClN6S2 — CID 23438005

About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile (PubChem CID 23438005) has the molecular formula C30H27ClN6S2 and a molecular weight of 571.18 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
• PubChem CID: 23438005
• Molecular Formula: C30H27ClN6S2
• Molecular Weight: 571.18 g/mol
• Exact Mass: 570.14
• IUPAC Name: 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile
• SMILES: Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCCCC5)s4)ccc23)cc1Cl
• InChI: InChI=1S/C30H27ClN6S2/c1-36-14-11-33-30(36)39-28-9-6-22(16-25(28)31)35-29-21(17-32)18-34-26-15-20(5-8-24(26)29)27-10-7-23(38-27)19-37-12-3-2-4-13-37/h5-11,14-16,18H,2-4,12-13,19H2,1H3,(H,34,35)
• InChIKey: BXPOKKANSVPRJI-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 69.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.18
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?

The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile (CID 23438005) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile.

What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?

The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCCCC5)s4)ccc23)cc1Cl.

What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?

The InChIKey is BXPOKKANSVPRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6S2/c1-36-14-11-33-30(36)39-28-9-6-22(16-25(28)31)35-29-21(17-32)18-34-26-15-20(5-8-24(26)29)27-10-7-23(38-27)19-37-12-3-2-4-13-37/h5-11,14-16,18H,2-4,12-13,19H2,1H3,(H,34,35).

What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile?

4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile has a molecular weight of 571.18 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[5-(piperidin-1-ylmethyl)thiophen-2-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).