[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate

C21H16Cl2FNO4S — CID 68797890

IUPAC[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1c(OC(=O)O)sc(-c2ccccc2)c1F
InChIInChI=1S/C21H16Cl2FNO4S/c1-11(2)25(19(26)14-9-8-13(22)10-15(14)23)17-16(24)18(12-6-4-3-5-7-12)30-20(17)29-21(27)28/h3-11H,1-2H3,(H,27,28)
InChIKeyHFWKMNALVMFOMA-UHFFFAOYSA-N
MW468.33 g/mol
LogP6.97
Rot. Bonds5

About [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68797890) has the molecular formula C21H16Cl2FNO4S and a molecular weight of 468.33 g/mol. Its IUPAC name is [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68797890
Molecular FormulaC21H16Cl2FNO4S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1c(OC(=O)O)sc(-c2ccccc2)c1F
InChIInChI=1S/C21H16Cl2FNO4S/c1-11(2)25(19(26)14-9-8-13(22)10-15(14)23)17-16(24)18(12-6-4-3-5-7-12)30-20(17)29-21(27)28/h3-11H,1-2H3,(H,27,28)
InChIKeyHFWKMNALVMFOMA-UHFFFAOYSA-N
XLogP6.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68797890) is [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate is CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1c(OC(=O)O)sc(-c2ccccc2)c1F.
What is the InChIKey of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is HFWKMNALVMFOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO4S/c1-11(2)25(19(26)14-9-8-13(22)10-15(14)23)17-16(24)18(12-6-4-3-5-7-12)30-20(17)29-21(27)28/h3-11H,1-2H3,(H,27,28).
What are the key properties of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 468.33 g/mol, XLogP of 6.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-4-fluoro-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).