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

C19H31NO4S — CID 177018585

IUPAC3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane
SMILESCC.Cc1c(C(=O)O)sc2c1CC(C)(N(C)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H25NO4S.C2H6/c1-10-11-9-17(5,18(6)15(21)22-16(2,3)4)8-7-12(11)23-13(10)14(19)20;1-2/h7-9H2,1-6H3,(H,19,20);1-2H3
InChIKeyBFOMZLCLORDFGC-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.90
Rot. Bonds2

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

3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane (PubChem CID 177018585) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane.

Molecular Properties

Compound Name3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane
PubChem CID177018585
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane
SMILESCC.Cc1c(C(=O)O)sc2c1CC(C)(N(C)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H25NO4S.C2H6/c1-10-11-9-17(5,18(6)15(21)22-16(2,3)4)8-7-12(11)23-13(10)14(19)20;1-2/h7-9H2,1-6H3,(H,19,20);1-2H3
InChIKeyBFOMZLCLORDFGC-UHFFFAOYSA-N
XLogP4.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3,6-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane
CID 177018509
tert-butyl N-methyl-N-(1-methyl-4-oxocyclohexyl)carbamate
CID 155896883
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 122508081
tert-butyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130240286
tert-butyl N-(3-cyanothietan-3-yl)-N-methylcarbamate
CID 154704802
5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54425267
3-benzyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 21466003
5,5-dimethyl-2-[(3Z)-penta-1,3-dien-2-yl]-6,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
CID 130240126
[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate
CID 155255342
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79857394
tert-butyl N-[(3R)-4-fluoro-3-methylpyrrolidin-3-yl]-N-methylcarbamate
CID 163762600
tert-butyl 2-(4-ethylphenyl)-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophene-3-carboxylate
CID 130399439

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane?
The IUPAC name of 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane (CID 177018585) is 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane.
What is the SMILES notation for 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane?
The canonical SMILES for 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane is CC.Cc1c(C(=O)O)sc2c1CC(C)(N(C)C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane?
The InChIKey is BFOMZLCLORDFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S.C2H6/c1-10-11-9-17(5,18(6)15(21)22-16(2,3)4)8-7-12(11)23-13(10)14(19)20;1-2/h7-9H2,1-6H3,(H,19,20);1-2H3.
What are the key properties of 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane?
3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane has a molecular weight of 369.53 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6,7-dihydro-4H-1-benzothiophene-2-carboxylic acid;ethane is sourced from PubChem (CID 177018585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).