methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate

C14H15ClN2O3S — CID 70206197

IUPACmethyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)NCCCCl)sc2ccccc12
InChIInChI=1S/C14H15ClN2O3S/c1-20-13(18)11-9-5-2-3-6-10(9)21-12(11)17-14(19)16-8-4-7-15/h2-3,5-6H,4,7-8H2,1H3,(H2,16,17,19)
InChIKeyRBALEGUUKDJOJM-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.44
Rot. Bonds5

About methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate

methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate (PubChem CID 70206197) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate
PubChem CID70206197
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)NCCCCl)sc2ccccc12
InChIInChI=1S/C14H15ClN2O3S/c1-20-13(18)11-9-5-2-3-6-10(9)21-12(11)17-14(19)16-8-4-7-15/h2-3,5-6H,4,7-8H2,1H3,(H2,16,17,19)
InChIKeyRBALEGUUKDJOJM-UHFFFAOYSA-N
XLogP3.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(methylamino)-1-benzothiophene-3-carboxylate
CID 20676197
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
1-(3-chloro-1-benzothiophen-2-yl)-3-[2-(cyclohexylcarbamoylamino)ethyl]urea
CID 71905991
1-(3-chloropropyl)-3-(2,6-dimethylphenyl)urea
CID 13326597
4-chloro-1-(2-methyl-1-benzothiophen-3-yl)butan-1-one
CID 10354887
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4098664
methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 7673173
methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673157
methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673158
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 1220521
dimethyl 5-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 3293639

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate (CID 70206197) is methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)NCCCCl)sc2ccccc12.
What is the InChIKey of methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate?
The InChIKey is RBALEGUUKDJOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-20-13(18)11-9-5-2-3-6-10(9)21-12(11)17-14(19)16-8-4-7-15/h2-3,5-6H,4,7-8H2,1H3,(H2,16,17,19).
What are the key properties of methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate?
methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate has a molecular weight of 326.81 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloropropylcarbamoylamino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 70206197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).