methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate

C15H18F3N3O4S — CID 623750

IUPACmethyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C15H18F3N3O4S/c1-7(22)20-14(13(24)25-2,15(16,17)18)21-12-10(11(19)23)8-5-3-4-6-9(8)26-12/h21H,3-6H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyIXYQEUBKTJRCKI-UHFFFAOYSA-N
MW393.39 g/mol
LogP1.71
Rot. Bonds5

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

methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate (PubChem CID 623750) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
PubChem CID623750
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Namemethyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F
InChIInChI=1S/C15H18F3N3O4S/c1-7(22)20-14(13(24)25-2,15(16,17)18)21-12-10(11(19)23)8-5-3-4-6-9(8)26-12/h21H,3-6H2,1-2H3,(H2,19,23)(H,20,22)
InChIKeyIXYQEUBKTJRCKI-UHFFFAOYSA-N
XLogP1.71
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 51.71
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate (CID 623750) is methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate is COC(=O)C(NC(C)=O)(Nc1sc2c(c1C(N)=O)CCCC2)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is IXYQEUBKTJRCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c1-7(22)20-14(13(24)25-2,15(16,17)18)21-12-10(11(19)23)8-5-3-4-6-9(8)26-12/h21H,3-6H2,1-2H3,(H2,19,23)(H,20,22).
What are the key properties of methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate?
methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 393.39 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 623750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).