ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate

C22H21ClF3N3O3S — CID 587115

IUPACethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CCC(C)C2)C(F)(F)F
InChIInChI=1S/C22H21ClF3N3O3S/c1-3-32-20(31)21(22(24,25)26,28-18(30)13-5-4-6-14(23)10-13)29-19-16(11-27)15-8-7-12(2)9-17(15)33-19/h4-6,10,12,29H,3,7-9H2,1-2H3,(H,28,30)
InChIKeyYJLLITBNUKTPLM-UHFFFAOYSA-N
MW499.94 g/mol
LogP5.06
Rot. Bonds6

About ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate

ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate (PubChem CID 587115) has the molecular formula C22H21ClF3N3O3S and a molecular weight of 499.94 g/mol. Its IUPAC name is ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
PubChem CID587115
Molecular FormulaC22H21ClF3N3O3S
Molecular Weight499.94 g/mol
Exact Mass499.09
IUPAC Nameethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CCC(C)C2)C(F)(F)F
InChIInChI=1S/C22H21ClF3N3O3S/c1-3-32-20(31)21(22(24,25)26,28-18(30)13-5-4-6-14(23)10-13)29-19-16(11-27)15-8-7-12(2)9-17(15)33-19/h4-6,10,12,29H,3,7-9H2,1-2H3,(H,28,30)
InChIKeyYJLLITBNUKTPLM-UHFFFAOYSA-N
XLogP5.06
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.94
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate (CID 587115) is ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate is CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(Nc1sc2c(c1C#N)CCC(C)C2)C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is YJLLITBNUKTPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O3S/c1-3-32-20(31)21(22(24,25)26,28-18(30)13-5-4-6-14(23)10-13)29-19-16(11-27)15-8-7-12(2)9-17(15)33-19/h4-6,10,12,29H,3,7-9H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate?
ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 499.94 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorobenzoyl)amino]-2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 587115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).