methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate

C21H19NO3S — CID 7673173

IUPACmethyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2ccccc12
InChIInChI=1S/C21H19NO3S/c1-25-21(24)18-16-8-4-5-9-17(16)26-20(18)22-19(23)15-11-10-13-6-2-3-7-14(13)12-15/h4-5,8-12H,2-3,6-7H2,1H3,(H,22,23)
InChIKeyCPCSLFAMJURREC-UHFFFAOYSA-N
MW365.45 g/mol
LogP4.82
Rot. Bonds3

About methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate

methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate (PubChem CID 7673173) has the molecular formula C21H19NO3S and a molecular weight of 365.45 g/mol. Its IUPAC name is methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate
PubChem CID7673173
Molecular FormulaC21H19NO3S
Molecular Weight365.45 g/mol
Exact Mass365.11
IUPAC Namemethyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2ccccc12
InChIInChI=1S/C21H19NO3S/c1-25-21(24)18-16-8-4-5-9-17(16)26-20(18)22-19(23)15-11-10-13-6-2-3-7-14(13)12-15/h4-5,8-12H,2-3,6-7H2,1H3,(H,22,23)
InChIKeyCPCSLFAMJURREC-UHFFFAOYSA-N
XLogP4.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4,5-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-3-carboxylate
CID 7287248
dimethyl 3-methyl-5-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)thiophene-2,4-dicarboxylate
CID 44918808
methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673158
methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673157
methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 44993490
methyl 2-(methylamino)-1-benzothiophene-3-carboxylate
CID 20676197
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
methyl 4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 44922171
methyl 2-[(4-methylbenzoyl)amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 19226548
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
N'-benzoyl-5,6,7,8-tetrahydronaphthalene-2-carbohydrazide
CID 9471660

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate (CID 7673173) is methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccc3c(c2)CCCC3)sc2ccccc12.
What is the InChIKey of methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate?
The InChIKey is CPCSLFAMJURREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S/c1-25-21(24)18-16-8-4-5-9-17(16)26-20(18)22-19(23)15-11-10-13-6-2-3-7-14(13)12-15/h4-5,8-12H,2-3,6-7H2,1H3,(H,22,23).
What are the key properties of methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate?
methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate has a molecular weight of 365.45 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7673173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).