methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H30N2O3S2 — CID 18894537

IUPACmethyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2cccc(N)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C23H30N2O3S2/c1-13(29-16-8-6-7-15(24)12-16)20(26)25-21-19(22(27)28-5)17-10-9-14(23(2,3)4)11-18(17)30-21/h6-8,12-14H,9-11,24H2,1-5H3,(H,25,26)
InChIKeyJLDAPZZKFPJVIZ-UHFFFAOYSA-N
MW446.64 g/mol
LogP5.39
Rot. Bonds5

About methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 18894537) has the molecular formula C23H30N2O3S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID18894537
Molecular FormulaC23H30N2O3S2
Molecular Weight446.64 g/mol
Exact Mass446.17
IUPAC Namemethyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Sc2cccc(N)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C23H30N2O3S2/c1-13(29-16-8-6-7-15(24)12-16)20(26)25-21-19(22(27)28-5)17-10-9-14(23(2,3)4)11-18(17)30-21/h6-8,12-14H,9-11,24H2,1-5H3,(H,25,26)
InChIKeyJLDAPZZKFPJVIZ-UHFFFAOYSA-N
XLogP5.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

4-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897967
methyl 6-tert-butyl-2-[2-[3-[(2,4-dichlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909247
ethyl 6-tert-butyl-2-[2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18912020
6-[[3-[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897836
ethyl 2-[[2-(3-aminophenyl)sulfanylacetyl]amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18894571
methyl 2-[2-[3-(3,3-dimethylbutanoylamino)phenyl]sulfanylpropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18911619
methyl 6-tert-butyl-2-[[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910534
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18909905
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
6-[[3-[1-[(6-tert-butyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18897901
2-[[3-[1-[(3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18897569
methyl 2-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 18910037

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 18894537) is methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Sc2cccc(N)c2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JLDAPZZKFPJVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S2/c1-13(29-16-8-6-7-15(24)12-16)20(26)25-21-19(22(27)28-5)17-10-9-14(23(2,3)4)11-18(17)30-21/h6-8,12-14H,9-11,24H2,1-5H3,(H,25,26).
What are the key properties of methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 446.64 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-aminophenyl)sulfanylpropanoylamino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 18894537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).