methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

C13H18ClNO4S2 — CID 107650681

IUPACmethyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)CCCl)sc2c1CCCCC2
InChIInChI=1S/C13H18ClNO4S2/c1-19-13(16)11-9-5-3-2-4-6-10(9)20-12(11)15-21(17,18)8-7-14/h15H,2-8H2,1H3
InChIKeyCCAHZTWZNNOACR-UHFFFAOYSA-N
MW351.88 g/mol
LogP2.78
Rot. Bonds5

About methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (PubChem CID 107650681) has the molecular formula C13H18ClNO4S2 and a molecular weight of 351.88 g/mol. Its IUPAC name is methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
PubChem CID107650681
Molecular FormulaC13H18ClNO4S2
Molecular Weight351.88 g/mol
Exact Mass351.04
IUPAC Namemethyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NS(=O)(=O)CCCl)sc2c1CCCCC2
InChIInChI=1S/C13H18ClNO4S2/c1-19-13(16)11-9-5-3-2-4-6-10(9)20-12(11)15-21(17,18)8-7-14/h15H,2-8H2,1H3
InChIKeyCCAHZTWZNNOACR-UHFFFAOYSA-N
XLogP2.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

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-[(2,5-dichlorophenyl)sulfonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19579229
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
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
methyl 2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2239666
methyl 2-[(5,6-dichloro-3-pyridinyl)sulfonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4730911
methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-(ethylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19650606

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate (CID 107650681) is methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is COC(=O)c1c(NS(=O)(=O)CCCl)sc2c1CCCCC2.
What is the InChIKey of methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
The InChIKey is CCAHZTWZNNOACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S2/c1-19-13(16)11-9-5-3-2-4-6-10(9)20-12(11)15-21(17,18)8-7-14/h15H,2-8H2,1H3.
What are the key properties of methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate?
methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate has a molecular weight of 351.88 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloroethylsulfonylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate is sourced from PubChem (CID 107650681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).