3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane

C18H29NO4S — CID 177018509

IUPAC3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane
SMILESCC.Cc1c(C(=O)O)sc2c1CCC(C)(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23NO4S.C2H6/c1-9-10-6-7-16(5,17-14(20)21-15(2,3)4)8-11(10)22-12(9)13(18)19;1-2/h6-8H2,1-5H3,(H,17,20)(H,18,19);1-2H3
InChIKeyBETMOVNYJBDQKI-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.55
Rot. Bonds2

About 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane

3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane (PubChem CID 177018509) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane
PubChem CID177018509
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane
SMILESCC.Cc1c(C(=O)O)sc2c1CCC(C)(NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C16H23NO4S.C2H6/c1-9-10-6-7-16(5,17-14(20)21-15(2,3)4)8-11(10)22-12(9)13(18)19;1-2/h6-8H2,1-5H3,(H,17,20)(H,18,19);1-2H3
InChIKeyBETMOVNYJBDQKI-UHFFFAOYSA-N
XLogP4.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane with MolForge

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Related Compounds

tert-butyl N-(1-methyl-3-oxocyclopentyl)carbamate
CID 126970299
3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane
CID 177018585
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
tert-butyl 2-bromo-6-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7,8-dihydro-5H-pyrido[2,3-b]indole-9-carboxylate
CID 58512152
tert-butyl N-(1-methylcyclopent-3-en-1-yl)carbamate
CID 169494715
tert-butyl N-(1-ethyl-4-methylpiperidin-4-yl)carbamate
CID 135177659
tert-butyl N-(3-methyl-5-oxopyrrolidin-3-yl)carbamate
CID 105467655
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxocyclopropane-1-carboxylic acid
CID 67416997
tert-butyl N-(1,1-dihydroxy-3-methylthietan-3-yl)carbamate
CID 171922241
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoic acid
CID 172639068

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane?
The IUPAC name of 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane (CID 177018509) is 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane.
What is the SMILES notation for 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane?
The canonical SMILES for 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane is CC.Cc1c(C(=O)O)sc2c1CCC(C)(NC(=O)OC(C)(C)C)C2.
What is the InChIKey of 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane?
The InChIKey is BETMOVNYJBDQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S.C2H6/c1-9-10-6-7-16(5,17-14(20)21-15(2,3)4)8-11(10)22-12(9)13(18)19;1-2/h6-8H2,1-5H3,(H,17,20)(H,18,19);1-2H3.
What are the key properties of 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane?
3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane has a molecular weight of 355.50 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane is sourced from PubChem (CID 177018509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).