3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol

C12H18ClNO2S — CID 82689789

IUPAC3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C12H18ClNO2S/c1-12(16,7-15)6-14-9-3-2-4-10-8(9)5-11(13)17-10/h5,9,14-16H,2-4,6-7H2,1H3
InChIKeyBXSMBZJLULAHLI-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.11
Rot. Bonds4

About 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol

3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol (PubChem CID 82689789) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
PubChem CID82689789
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC Name3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNC1CCCc2sc(Cl)cc21
InChIInChI=1S/C12H18ClNO2S/c1-12(16,7-15)6-14-9-3-2-4-10-8(9)5-11(13)17-10/h5,9,14-16H,2-4,6-7H2,1H3
InChIKeyBXSMBZJLULAHLI-UHFFFAOYSA-N
XLogP2.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol with MolForge

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Related Compounds

3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 81252412
1-N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 82687038
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115359159
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-dimethylpropanamide
CID 114167065
N-(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 82686636
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
2-chloro-N-(2-methylprop-2-enyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 114615539
1-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxy-2-methylbutan-2-ol
CID 106249730
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
tert-butyl N-[2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]ethyl]carbamate
CID 107241349
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]acetamide
CID 82686236
5-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpentan-1-ol
CID 106157693

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol (CID 82689789) is 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol is CC(O)(CO)CNC1CCCc2sc(Cl)cc21.
What is the InChIKey of 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol?
The InChIKey is BXSMBZJLULAHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-12(16,7-15)6-14-9-3-2-4-10-8(9)5-11(13)17-10/h5,9,14-16H,2-4,6-7H2,1H3.
What are the key properties of 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol?
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol has a molecular weight of 275.80 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 82689789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).