(E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride

C24H25Cl2N3O3S2 — CID 22710726

About (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride

(E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride (PubChem CID 22710726) has the molecular formula C24H25Cl2N3O3S2 and a molecular weight of 538.52 g/mol. Its IUPAC name is (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride.

Molecular Properties

• Compound Name: (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride
• PubChem CID: 22710726
• Molecular Formula: C24H25Cl2N3O3S2
• Molecular Weight: 538.52 g/mol
• Exact Mass: 537.07
• IUPAC Name: (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride
• SMILES: Cl.O=C(/C=C/c1cc2c(s1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1
• InChI: InChI=1S/C24H24ClN3O3S2.ClH/c25-20-3-1-18-15-22(5-2-17(18)13-20)33(30,31)28-11-9-27(10-12-28)24(29)6-4-21-14-19-16-26-8-7-23(19)32-21;/h1-6,13-15,26H,7-12,16H2;1H/b6-4+
• InChIKey: ZWMKGEXGPUWFOY-CVDVRWGVSA-N
• XLogP: 4.17
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride?

The IUPAC name of (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride (CID 22710726) is (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride.

What is the SMILES notation for (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride?

The canonical SMILES for (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride is Cl.O=C(/C=C/c1cc2c(s1)CCNC2)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1.

What is the InChIKey of (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride?

The InChIKey is ZWMKGEXGPUWFOY-CVDVRWGVSA-N. The full InChI is InChI=1S/C24H24ClN3O3S2.ClH/c25-20-3-1-18-15-22(5-2-17(18)13-20)33(30,31)28-11-9-27(10-12-28)24(29)6-4-21-14-19-16-26-8-7-23(19)32-21;/h1-6,13-15,26H,7-12,16H2;1H/b6-4+;.

What are the key properties of (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride?

(E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride has a molecular weight of 538.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-3-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 22710726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).