3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C16H17NO2S — CID 82366332

IUPAC3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCC1CCc2c(sc(N)c2-c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H17NO2S/c1-9-2-4-11-14(6-9)20-16(17)15(11)10-3-5-12-13(7-10)19-8-18-12/h3,5,7,9H,2,4,6,8,17H2,1H3
InChIKeyHKKLNAFDASASLR-UHFFFAOYSA-N
MW287.38 g/mol
LogP3.85
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 82366332) has the molecular formula C16H17NO2S and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID82366332
Molecular FormulaC16H17NO2S
Molecular Weight287.38 g/mol
Exact Mass287.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCC1CCc2c(sc(N)c2-c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C16H17NO2S/c1-9-2-4-11-14(6-9)20-16(17)15(11)10-3-5-12-13(7-10)19-8-18-12/h3,5,7,9H,2,4,6,8,17H2,1H3
InChIKeyHKKLNAFDASASLR-UHFFFAOYSA-N
XLogP3.85
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine with MolForge

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Related Compounds

(4S,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26416213
(4R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 26416215
3-(4-methoxy-2-methylphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
CID 82366349
4-(1,3-benzodioxol-5-yloxy)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 4811404
2-(1,3-benzodioxol-5-yl)-6-methyl-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-1-carbaldehyde
CID 82036345
N-[[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 40654301
2-(6-chloro-1,3-benzodioxol-5-yl)-7-methyl-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3805825
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
(7S)-7-methyl-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
CID 143917287
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6009219
ethyl (6R)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538564
ethyl (6S)-2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40538565

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 82366332) is 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is CC1CCc2c(sc(N)c2-c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is HKKLNAFDASASLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S/c1-9-2-4-11-14(6-9)20-16(17)15(11)10-3-5-12-13(7-10)19-8-18-12/h3,5,7,9H,2,4,6,8,17H2,1H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 287.38 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 82366332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).