[3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

C24H22Cl2N2O4S — CID 68796140

IUPAC[3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC1CNCCC1N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C24H22Cl2N2O4S/c1-14-13-27-10-9-19(14)28(22(29)17-8-7-16(25)11-18(17)26)20-12-21(15-5-3-2-4-6-15)33-23(20)32-24(30)31/h2-8,11-12,14,19,27H,9-10,13H2,1H3,(H,30,31)
InChIKeyCHQNGDGUWOLKDB-UHFFFAOYSA-N
MW505.42 g/mol
LogP6.42
Rot. Bonds5

About [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68796140) has the molecular formula C24H22Cl2N2O4S and a molecular weight of 505.42 g/mol. Its IUPAC name is [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68796140
Molecular FormulaC24H22Cl2N2O4S
Molecular Weight505.42 g/mol
Exact Mass504.07
IUPAC Name[3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC1CNCCC1N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C24H22Cl2N2O4S/c1-14-13-27-10-9-19(14)28(22(29)17-8-7-16(25)11-18(17)26)20-12-21(15-5-3-2-4-6-15)33-23(20)32-24(30)31/h2-8,11-12,14,19,27H,9-10,13H2,1H3,(H,30,31)
InChIKeyCHQNGDGUWOLKDB-UHFFFAOYSA-N
XLogP6.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.42
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68796140) is [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is CC1CNCCC1N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is CHQNGDGUWOLKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4S/c1-14-13-27-10-9-19(14)28(22(29)17-8-7-16(25)11-18(17)26)20-12-21(15-5-3-2-4-6-15)33-23(20)32-24(30)31/h2-8,11-12,14,19,27H,9-10,13H2,1H3,(H,30,31).
What are the key properties of [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 505.42 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-dichlorobenzoyl)-(3-methylpiperidin-4-yl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68796140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).