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

C19H20ClNO4S — CID 1051230

IUPACmethyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H20ClNO4S/c1-11-3-8-14-15(9-11)26-18(17(14)19(23)24-2)21-16(22)10-25-13-6-4-12(20)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyBNTYYYDKHIKAKX-NSHDSACASA-N
MW393.89 g/mol
LogP4.33
Rot. Bonds5

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

methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 1051230) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID1051230
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Namemethyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[C@H](C)C2
InChIInChI=1S/C19H20ClNO4S/c1-11-3-8-14-15(9-11)26-18(17(14)19(23)24-2)21-16(22)10-25-13-6-4-12(20)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyBNTYYYDKHIKAKX-NSHDSACASA-N
XLogP4.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

methyl (6R)-2-[[2-(4-methoxyphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051235
methyl (6R)-2-[[2-(4-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7642487
(6R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474868
methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634
methyl 2-[[2-[4-[(2,5-dichlorophenyl)carbamoyl]phenoxy]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3492267
methyl (6S)-6-methyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183629
methyl (6S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987736
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4070335
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088
methyl (6S)-2-[[2-(3-acetamidophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7698358
methyl 6-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5066015
methyl (6R)-2-[[2-(3-bromophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051272

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 1051230) is methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2)sc2c1CC[C@H](C)C2.
What is the InChIKey of methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is BNTYYYDKHIKAKX-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-11-3-8-14-15(9-11)26-18(17(14)19(23)24-2)21-16(22)10-25-13-6-4-12(20)5-7-13/h4-7,11H,3,8-10H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 393.89 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 1051230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).