tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C14H21NO2S — CID 138564981

IUPACtert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCNc1sc2c(c1C(=O)OC(C)(C)C)CCCC2
InChIInChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)11-9-7-5-6-8-10(9)18-12(11)15-4/h15H,5-8H2,1-4H3
InChIKeyJDCYGVSZOQHBRV-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.62
Rot. Bonds2

About tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 138564981) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID138564981
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nametert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCNc1sc2c(c1C(=O)OC(C)(C)C)CCCC2
InChIInChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)11-9-7-5-6-8-10(9)18-12(11)15-4/h15H,5-8H2,1-4H3
InChIKeyJDCYGVSZOQHBRV-UHFFFAOYSA-N
XLogP3.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292
tert-butyl 2-(methylamino)-4,6-dihydrothieno[3,4-b]thiophene-3-carboxylate
CID 167066161
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126577063
methyl 2-[[2-methyl-2-(methylamino)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 62846380
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 65142616
tert-butyl 2-[(2-phenyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 144946346
tert-butyl 2-[(2-bromo-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577231
methyl 2-[(2,2,2-trichloroacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4165077
tert-butyl 2-[(2-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 126577294
tert-butyl 2-[[6-methyl-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 126577268
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 138564981) is tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CNc1sc2c(c1C(=O)OC(C)(C)C)CCCC2.
What is the InChIKey of tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JDCYGVSZOQHBRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,3)17-13(16)11-9-7-5-6-8-10(9)18-12(11)15-4/h15H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 267.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 138564981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).