[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

C22H17Cl2NO4S — CID 68799633

IUPAC[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESC=CCN(C(=O)Cc1c(Cl)cccc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C22H17Cl2NO4S/c1-2-11-25(20(26)12-15-16(23)9-6-10-17(15)24)18-13-19(14-7-4-3-5-8-14)30-21(18)29-22(27)28/h2-10,13H,1,11-12H2,(H,27,28)
InChIKeyDTOUVESFFFKNGF-UHFFFAOYSA-N
MW462.35 g/mol
LogP6.54
Rot. Bonds7

About [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate

[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (PubChem CID 68799633) has the molecular formula C22H17Cl2NO4S and a molecular weight of 462.35 g/mol. Its IUPAC name is [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
PubChem CID68799633
Molecular FormulaC22H17Cl2NO4S
Molecular Weight462.35 g/mol
Exact Mass461.03
IUPAC Name[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate
SMILESC=CCN(C(=O)Cc1c(Cl)cccc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O
InChIInChI=1S/C22H17Cl2NO4S/c1-2-11-25(20(26)12-15-16(23)9-6-10-17(15)24)18-13-19(14-7-4-3-5-8-14)30-21(18)29-22(27)28/h2-10,13H,1,11-12H2,(H,27,28)
InChIKeyDTOUVESFFFKNGF-UHFFFAOYSA-N
XLogP6.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.35
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The IUPAC name of [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate (CID 68799633) is [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The canonical SMILES for [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is C=CCN(C(=O)Cc1c(Cl)cccc1Cl)c1cc(-c2ccccc2)sc1OC(=O)O.
What is the InChIKey of [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
The InChIKey is DTOUVESFFFKNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO4S/c1-2-11-25(20(26)12-15-16(23)9-6-10-17(15)24)18-13-19(14-7-4-3-5-8-14)30-21(18)29-22(27)28/h2-10,13H,1,11-12H2,(H,27,28).
What are the key properties of [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate?
[3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate has a molecular weight of 462.35 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2,6-dichlorophenyl)acetyl]-prop-2-enylamino]-5-phenylthiophen-2-yl] hydrogen carbonate is sourced from PubChem (CID 68799633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).