methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C18H18ClNO3S — CID 95970183

IUPACmethyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCl)sc2c1CC[C@H](c1ccccc1)C2
InChIInChI=1S/C18H18ClNO3S/c1-23-18(22)16-13-8-7-12(11-5-3-2-4-6-11)9-14(13)24-17(16)20-15(21)10-19/h2-6,12H,7-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyKUISIESUYVPDAB-LBPRGKRZSA-N
MW363.87 g/mol
LogP3.98
Rot. Bonds4

About methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 95970183) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID95970183
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC Namemethyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCl)sc2c1CC[C@H](c1ccccc1)C2
InChIInChI=1S/C18H18ClNO3S/c1-23-18(22)16-13-8-7-12(11-5-3-2-4-6-11)9-14(13)24-17(16)20-15(21)10-19/h2-6,12H,7-10H2,1H3,(H,20,21)/t12-/m0/s1
InChIKeyKUISIESUYVPDAB-LBPRGKRZSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 71668811
methyl (6R)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970176
methyl (6S)-2-(3-chloropropanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 95970177
methyl 2-acetamido-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 22339816
4-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoic acid
CID 4569952
2-[2-[(3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17377991
methyl 2-[[2-(4-bromophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4104845
2-chloro-N-[(6R)-3-cyano-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 95970180
trans-(1R,2R)-2-[[(6S)-3-methoxycarbonyl-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1270349
ethyl (6R)-2-(butanoylamino)-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92760888
methyl 2-[(2-chloroacetyl)amino]-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5113019
propan-2-yl 2-[[2-(4-chlorophenyl)acetyl]amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3631800

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 95970183) is methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCl)sc2c1CC[C@H](c1ccccc1)C2.
What is the InChIKey of methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KUISIESUYVPDAB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-23-18(22)16-13-8-7-12(11-5-3-2-4-6-11)9-14(13)24-17(16)20-15(21)10-19/h2-6,12H,7-10H2,1H3,(H,20,21)/t12-/m0/s1.
What are the key properties of methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 363.87 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[(2-chloroacetyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 95970183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).