[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 42965172) has the molecular formula C21H19F3N2O4S and a molecular weight of 452.45 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name	[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID	42965172
Molecular Formula	C21H19F3N2O4S
Molecular Weight	452.45 g/mol
Exact Mass	452.10
IUPAC Name	[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
SMILES	NC(=O)c1c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChI	InChI=1S/C21H19F3N2O4S/c22-21(23,24)13-5-3-4-12(10-13)8-9-17(28)30-11-16(27)26-20-18(19(25)29)14-6-1-2-7-15(14)31-20/h3-5,8-10H,1-2,6-7,11H2,(H2,25,29)(H,26,27)/b9-8+
InChIKey	RIODCXWCJLVAFN-CMDGGOBGSA-N
XLogP	3.94
TPSA	98.49 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate (CID 42965172) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate.

What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is NC(=O)c1c(NC(=O)COC(=O)/C=C/c2cccc(C(F)(F)F)c2)sc2c1CCCC2.

What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

The InChIKey is RIODCXWCJLVAFN-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H19F3N2O4S/c22-21(23,24)13-5-3-4-12(10-13)8-9-17(28)30-11-16(27)26-20-18(19(25)29)14-6-1-2-7-15(14)31-20/h3-5,8-10H,1-2,6-7,11H2,(H2,25,29)(H,26,27)/b9-8+.

What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate?

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 452.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 42965172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).