[3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

C21H17ClFNO4S — CID 68797295

IUPAC[3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C21H17ClFNO4S/c1-12(2)24(19(25)15-9-8-14(22)10-16(15)23)17-11-18(13-6-4-3-5-7-13)29-20(17)28-21(26)27/h3-12H,1-2H3,(H,26,27)
InChIKeyGTEUURLNAOLZGE-UHFFFAOYSA-N
MW433.89 g/mol
LogP6.32
Rot. Bonds5

About [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68797295) has the molecular formula C21H17ClFNO4S and a molecular weight of 433.89 g/mol. Its IUPAC name is [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68797295
Molecular FormulaC21H17ClFNO4S
Molecular Weight433.89 g/mol
Exact Mass433.06
IUPAC Name[3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C21H17ClFNO4S/c1-12(2)24(19(25)15-9-8-14(22)10-16(15)23)17-11-18(13-6-4-3-5-7-13)29-20(17)28-21(26)27/h3-12H,1-2H3,(H,26,27)
InChIKeyGTEUURLNAOLZGE-UHFFFAOYSA-N
XLogP6.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.89
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68797295) is [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is CC(C)N(C(=O)c1ccc(Cl)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is GTEUURLNAOLZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFNO4S/c1-12(2)24(19(25)15-9-8-14(22)10-16(15)23)17-11-18(13-6-4-3-5-7-13)29-20(17)28-21(26)27/h3-12H,1-2H3,(H,26,27).
What are the key properties of [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 433.89 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2-fluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68797295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).