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

C15H18F3N3O5S — CID 658937

IUPACmethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H18F3N3O5S/c1-25-12(23)14(15(16,17)18,21-13(24)26-2)20-11-9(10(19)22)7-5-3-4-6-8(7)27-11/h20H,3-6H2,1-2H3,(H2,19,22)(H,21,24)
InChIKeyIAEBAPUAKHZDCS-UHFFFAOYSA-N
MW409.39 g/mol
LogP1.93
Rot. Bonds5

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

methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate (PubChem CID 658937) has the molecular formula C15H18F3N3O5S and a molecular weight of 409.39 g/mol. Its IUPAC name is methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate
PubChem CID658937
Molecular FormulaC15H18F3N3O5S
Molecular Weight409.39 g/mol
Exact Mass409.09
IUPAC Namemethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate
SMILESCOC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OC)C(F)(F)F
InChIInChI=1S/C15H18F3N3O5S/c1-25-12(23)14(15(16,17)18,21-13(24)26-2)20-11-9(10(19)22)7-5-3-4-6-8(7)27-11/h20H,3-6H2,1-2H3,(H2,19,22)(H,21,24)
InChIKeyIAEBAPUAKHZDCS-UHFFFAOYSA-N
XLogP1.93
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Methoxyethyl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0,2,7]trideca-1(9),2(7),5-trien-3-one
CID 2376086
Propanoic acid, 2-acetylamino-2-(4,5,6,7-tetrahydro-3-aminocarbonyl-2-benzothienylamino)-3,3,3-trifluoro-, methyl ester
CID 623750
2-(Propoxycarbonylamino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1586072
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
Ethyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(3-methylbutanoylamino)propanoate
CID 3716254
2-(2,2,2-Trifluoroacetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 609980
2-{[2,2,2-Trifluoro-1-(propionylamino)-1-(trifluoromethyl)ethyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3907482
methyl {2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl}carbamate
CID 4144769
Ethyl N-[3-(aminocarbonyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]carbamate
CID 717675
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate?
The IUPAC name of methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate (CID 658937) is methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate?
The canonical SMILES for methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate is COC(=O)NC(Nc1sc2c(c1C(N)=O)CCCC2)(C(=O)OC)C(F)(F)F.
What is the InChIKey of methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate?
The InChIKey is IAEBAPUAKHZDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O5S/c1-25-12(23)14(15(16,17)18,21-13(24)26-2)20-11-9(10(19)22)7-5-3-4-6-8(7)27-11/h20H,3-6H2,1-2H3,(H2,19,22)(H,21,24).
What are the key properties of methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate?
methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate has a molecular weight of 409.39 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3,3,3-trifluoro-2-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 658937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).