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

C21H16Cl2FNO4S — CID 68800701

IUPAC[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(F)cc2)sc1OC(=O)O
InChIInChI=1S/C21H16Cl2FNO4S/c1-11(2)25(19(26)15-8-5-13(22)9-16(15)23)17-10-18(30-20(17)29-21(27)28)12-3-6-14(24)7-4-12/h3-11H,1-2H3,(H,27,28)
InChIKeyLMQTVHKJJVZSHZ-UHFFFAOYSA-N
MW468.33 g/mol
LogP6.97
Rot. Bonds5

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

[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate (PubChem CID 68800701) 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]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate
PubChem CID68800701
Molecular FormulaC21H16Cl2FNO4S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(F)cc2)sc1OC(=O)O
InChIInChI=1S/C21H16Cl2FNO4S/c1-11(2)25(19(26)15-8-5-13(22)9-16(15)23)17-10-18(30-20(17)29-21(27)28)12-3-6-14(24)7-4-12/h3-11H,1-2H3,(H,27,28)
InChIKeyLMQTVHKJJVZSHZ-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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Related Compounds

[3-[(1-Fluoro-4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68424146
[5-(4-Fluorophenyl)-3-[(4-methylcyclohexene-1-carbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68424740
[5-(3-Fluorophenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68425848
[5-(4-Fluorophenyl)-3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophen-2-yl] hydrogen carbonate
CID 68426429
[3-[(2,3-Difluoro-4-methylbenzoyl)-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68796908
[3-[[5-(3-Chloro-4-fluorophenyl)thiophen-2-yl]methyl-(2,4-dichlorobenzoyl)amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68796918
[3-[Butanoyl-[(2,4-difluorophenyl)methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68796973
[3-[(4-Methylbenzoyl)-[[3-(trifluoromethyl)phenyl]methyl]amino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68797142
[5-(3-Fluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
CID 68797149
[3-[[3-Fluoro-4-(trifluoromethyl)benzoyl]-methylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68797162
[5-(3,5-Difluorophenyl)-3-[methyl-(4-methylbenzoyl)amino]thiophen-2-yl] hydrogen carbonate
CID 68797181
[3-[[2-(2-Chloro-4-fluorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
CID 68797188

Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate (CID 68800701) is [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate is CC(C)N(C(=O)c1ccc(Cl)cc1Cl)c1cc(-c2ccc(F)cc2)sc1OC(=O)O.
What is the InChIKey of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate?
The InChIKey is LMQTVHKJJVZSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO4S/c1-11(2)25(19(26)15-8-5-13(22)9-16(15)23)17-10-18(30-20(17)29-21(27)28)12-3-6-14(24)7-4-12/h3-11H,1-2H3,(H,27,28).
What are the key properties of [3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate?
[3-[(2,4-dichlorobenzoyl)-propan-2-ylamino]-5-(4-fluorophenyl)thiophen-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]-5-(4-fluorophenyl)thiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68800701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).