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

C14H18ClNO3S — CID 95970078

IUPACmethyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H](C)Cl)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C14H18ClNO3S/c1-7-4-5-9-10(6-7)20-13(11(9)14(18)19-3)16-12(17)8(2)15/h7-8H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m1/s1
InChIKeyPOEFOJDJXQSYKX-SFYZADRCSA-N
MW315.82 g/mol
LogP3.23
Rot. Bonds3

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

methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 95970078) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID95970078
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Namemethyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)[C@H](C)Cl)sc2c1CC[C@@H](C)C2
InChIInChI=1S/C14H18ClNO3S/c1-7-4-5-9-10(6-7)20-13(11(9)14(18)19-3)16-12(17)8(2)15/h7-8H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m1/s1
InChIKeyPOEFOJDJXQSYKX-SFYZADRCSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 2-[[(2S)-2-chloropropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7063336
methyl 2-[(2,2-diphenylacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4133244
methyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789200
methyl 2-(cyclopropylcarbamothioylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3259126
methyl 2-(ethoxycarbonylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4687682
methyl (6S)-2-[[(2R)-2-(4-ethylphenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40642354
methyl 2-[2-(2-chloro-5-methylphenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4512250
2-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270834
methyl (6R)-6-methyl-2-[[(2R)-2-phenylbutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1219248
methyl (6S)-6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7565372
methyl 6-methyl-2-[(4-methylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43980963
methyl 2-[(4-ethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19225845

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 95970078) is methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)[C@H](C)Cl)sc2c1CC[C@@H](C)C2.
What is the InChIKey of methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is POEFOJDJXQSYKX-SFYZADRCSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-7-4-5-9-10(6-7)20-13(11(9)14(18)19-3)16-12(17)8(2)15/h7-8H,4-6H2,1-3H3,(H,16,17)/t7-,8+/m1/s1.
What are the key properties of methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 315.82 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-2-[[(2S)-2-chloropropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 95970078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).