methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C14H16Cl3NO3S — CID 4165077

IUPACmethyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCCCCC2
InChIInChI=1S/C14H16Cl3NO3S/c1-21-12(19)10-8-6-4-2-3-5-7-9(8)22-11(10)18-13(20)14(15,16)17/h2-7H2,1H3,(H,18,20)
InChIKeyVYZFEZGRVJRZCZ-UHFFFAOYSA-N
MW384.71 g/mol
LogP4.50
Rot. Bonds2

About methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 4165077) has the molecular formula C14H16Cl3NO3S and a molecular weight of 384.71 g/mol. Its IUPAC name is methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID4165077
Molecular FormulaC14H16Cl3NO3S
Molecular Weight384.71 g/mol
Exact Mass382.99
IUPAC Namemethyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCCCCC2
InChIInChI=1S/C14H16Cl3NO3S/c1-21-12(19)10-8-6-4-2-3-5-7-9(8)22-11(10)18-13(20)14(15,16)17/h2-7H2,1H3,(H,18,20)
InChIKeyVYZFEZGRVJRZCZ-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.71
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

propyl 2-[(2,2,2-trichloroacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3299512
methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 62846380
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[(2-aminoacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 39177869
methyl 2-[[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4090137
methyl 2-[(3-methoxy-3-oxopropanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 28637903
methyl 2-[[2-(dimethylamino)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200546
4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-methyl-4-oxobut-2-enoic acid
CID 5221128
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606
3-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897137
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 4165077) is methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(Cl)(Cl)Cl)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is VYZFEZGRVJRZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO3S/c1-21-12(19)10-8-6-4-2-3-5-7-9(8)22-11(10)18-13(20)14(15,16)17/h2-7H2,1H3,(H,18,20).
What are the key properties of methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 384.71 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 4165077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).