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

C21H16ClF2NO4S — CID 68798079

IUPAC[3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1cc(F)c(Cl)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C21H16ClF2NO4S/c1-11(2)25(19(26)13-8-16(24)14(22)9-15(13)23)17-10-18(12-6-4-3-5-7-12)30-20(17)29-21(27)28/h3-11H,1-2H3,(H,27,28)
InChIKeyOOQZWTNLUXVBSA-UHFFFAOYSA-N
MW451.88 g/mol
LogP6.46
Rot. Bonds5

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

[3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68798079) has the molecular formula C21H16ClF2NO4S and a molecular weight of 451.88 g/mol. Its IUPAC name is [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68798079
Molecular FormulaC21H16ClF2NO4S
Molecular Weight451.88 g/mol
Exact Mass451.05
IUPAC Name[3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESCC(C)N(C(=O)c1cc(F)c(Cl)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C21H16ClF2NO4S/c1-11(2)25(19(26)13-8-16(24)14(22)9-15(13)23)17-10-18(12-6-4-3-5-7-12)30-20(17)29-21(27)28/h3-11H,1-2H3,(H,27,28)
InChIKeyOOQZWTNLUXVBSA-UHFFFAOYSA-N
XLogP6.46
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68798079) is [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is CC(C)N(C(=O)c1cc(F)c(Cl)cc1F)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is OOQZWTNLUXVBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO4S/c1-11(2)25(19(26)13-8-16(24)14(22)9-15(13)23)17-10-18(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-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 451.88 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2,5-difluorobenzoyl)-propan-2-ylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68798079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).