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

C23H19Cl2NO4S — CID 68799403

IUPAC[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCCC1
InChIInChI=1S/C23H19Cl2NO4S/c24-15-10-11-17(18(25)12-15)21(27)26(16-8-4-5-9-16)19-13-20(14-6-2-1-3-7-14)31-22(19)30-23(28)29/h1-3,6-7,10-13,16H,4-5,8-9H2,(H,28,29)
InChIKeyNBFQIKDCRJWHCI-UHFFFAOYSA-N
MW476.38 g/mol
LogP7.37
Rot. Bonds5

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

[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68799403) has the molecular formula C23H19Cl2NO4S and a molecular weight of 476.38 g/mol. Its IUPAC name is [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68799403
Molecular FormulaC23H19Cl2NO4S
Molecular Weight476.38 g/mol
Exact Mass475.04
IUPAC Name[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCCC1
InChIInChI=1S/C23H19Cl2NO4S/c24-15-10-11-17(18(25)12-15)21(27)26(16-8-4-5-9-16)19-13-20(14-6-2-1-3-7-14)31-22(19)30-23(28)29/h1-3,6-7,10-13,16H,4-5,8-9H2,(H,28,29)
InChIKeyNBFQIKDCRJWHCI-UHFFFAOYSA-N
XLogP7.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68799403) is [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is O=C(O)Oc1sc(-c2ccccc2)cc1N(C(=O)c1ccc(Cl)cc1Cl)C1CCCC1.
What is the InChIKey of [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is NBFQIKDCRJWHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2NO4S/c24-15-10-11-17(18(25)12-15)21(27)26(16-8-4-5-9-16)19-13-20(14-6-2-1-3-7-14)31-22(19)30-23(28)29/h1-3,6-7,10-13,16H,4-5,8-9H2,(H,28,29).
What are the key properties of [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 476.38 g/mol, XLogP of 7.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclopentyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68799403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).