ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate

C19H26F3N3O4S — CID 3716254

IUPACethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC(C)C)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C19H26F3N3O4S/c1-4-29-17(28)18(19(20,21)22,24-13(26)9-10(2)3)25-16-14(15(23)27)11-7-5-6-8-12(11)30-16/h10,25H,4-9H2,1-3H3,(H2,23,27)(H,24,26)
InChIKeySIEZWZRRJTYUPF-UHFFFAOYSA-N
MW449.50 g/mol
LogP3.12
Rot. Bonds8

About ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate

ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate (PubChem CID 3716254) has the molecular formula C19H26F3N3O4S and a molecular weight of 449.50 g/mol. Its IUPAC name is ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
PubChem CID3716254
Molecular FormulaC19H26F3N3O4S
Molecular Weight449.50 g/mol
Exact Mass449.16
IUPAC Nameethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)CC(C)C)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C19H26F3N3O4S/c1-4-29-17(28)18(19(20,21)22,24-13(26)9-10(2)3)25-16-14(15(23)27)11-7-5-6-8-12(11)30-16/h10,25H,4-9H2,1-3H3,(H2,23,27)(H,24,26)
InChIKeySIEZWZRRJTYUPF-UHFFFAOYSA-N
XLogP3.12
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Propanoic acid, 2-acetylamino-2-(4,5,6,7-tetrahydro-3-aminocarbonyl-2-benzothienylamino)-3,3,3-trifluoro-, methyl ester
CID 623750
Methyl 2-((3-carbamoyl-4,5,6,7-tetrahydrobenzo[b]thiophen-2-yl)amino)-3,3,3-trifluoro-2-((methoxycarbonyl)amino)propanoate
CID 658937
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(pentanoylamino)propanoate
CID 3825379
Ethyl 2-({3-carbamoyl-4H,5H,6H-cyclopenta[B]thiophen-2-YL}amino)-3,3,3-trifluoro-2-[(4-fluorophenyl)formamido]propanoate
CID 5322265
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-(ethoxycarbonylamino)-3,3,3-trifluoropropanoate
CID 658359
2-{[(Isobutyrylamino)carbothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1789960
2-{[2,2,2-Trifluoro-1-(propionylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3907482
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 3700929
2-[[1,1,1,3,3,3-Hexafluoro-2-(2-methylpropanoylamino)propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 536478
Methyl 2-{[2,2,2-trifluoro-1-(isobutyrylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 536479
2-[(2-Acetamido-1,1,1,3,3,3-hexafluoropropan-2-yl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 540913
Ethyl 2-{[3-(aminocarbonyl)-4,5,6,7-tetrahydro-1-benzothien-2-yl]amino}-3,3,3-trifluoro-2-[(3-fluorobenzoyl)amino]propanoate
CID 579515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The IUPAC name of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate (CID 3716254) is ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate.
What is the SMILES notation for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The canonical SMILES for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate is CCOC(=O)C(NC(=O)CC(C)C)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
The InChIKey is SIEZWZRRJTYUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O4S/c1-4-29-17(28)18(19(20,21)22,24-13(26)9-10(2)3)25-16-14(15(23)27)11-7-5-6-8-12(11)30-16/h10,25H,4-9H2,1-3H3,(H2,23,27)(H,24,26).
What are the key properties of ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate?
ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate has a molecular weight of 449.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate is sourced from PubChem (CID 3716254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).