methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

C16H14ClNO3S — CID 91691049

IUPACmethyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCl)sc2c1CCc1ccccc1-2
InChIInChI=1S/C16H14ClNO3S/c1-21-16(20)13-11-7-6-9-4-2-3-5-10(9)14(11)22-15(13)18-12(19)8-17/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyIUBVVMJSDJUYBT-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.48
Rot. Bonds3

About methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate

methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (PubChem CID 91691049) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
PubChem CID91691049
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Namemethyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCl)sc2c1CCc1ccccc1-2
InChIInChI=1S/C16H14ClNO3S/c1-21-16(20)13-11-7-6-9-4-2-3-5-10(9)14(11)22-15(13)18-12(19)8-17/h2-5H,6-8H2,1H3,(H,18,19)
InChIKeyIUBVVMJSDJUYBT-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclopropanecarbonylamino)-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23973069
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23774297
methyl 2-[2-(1,3-benzoxazol-2-ylsulfanyl)propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23772405
ethyl 2-[(2-methoxyacetyl)amino]-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094733
methyl 2-[(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraene-5-carbonyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23858349
methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970183
methyl 2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71668811
methyl 2-acetamido-6-oxo-4,5-dihydrocyclopenta[b]thiophene-3-carboxylate
CID 16639324
[2-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999489
methyl 2-[2-[2-(1,3-benzoxazol-2-yl)benzoyl]oxypropanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23888076
ethyl 2-[[2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetyl]amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23914225
ethyl 2-(3-phenylpropanoylamino)-4H-indeno[1,2-b]thiophene-3-carboxylate
CID 46094939

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The IUPAC name of methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate (CID 91691049) is methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is COC(=O)c1c(NC(=O)CCl)sc2c1CCc1ccccc1-2.
What is the InChIKey of methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
The InChIKey is IUBVVMJSDJUYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c1-21-16(20)13-11-7-6-9-4-2-3-5-10(9)14(11)22-15(13)18-12(19)8-17/h2-5H,6-8H2,1H3,(H,18,19).
What are the key properties of methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate?
methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate has a molecular weight of 335.81 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)amino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate is sourced from PubChem (CID 91691049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).