1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol

C13H13BrN2OS3 — CID 169266155

IUPAC1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol
SMILESCCC(O)c1sc2c(NCc3cccs3)snc2c1Br
InChIInChI=1S/C13H13BrN2OS3/c1-2-8(17)11-9(14)10-12(19-11)13(20-16-10)15-6-7-4-3-5-18-7/h3-5,8,15,17H,2,6H2,1H3
InChIKeyQCNDUUDTLSVVOD-UHFFFAOYSA-N
MW389.37 g/mol
LogP5.24
Rot. Bonds5

About 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol

1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol (PubChem CID 169266155) has the molecular formula C13H13BrN2OS3 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol
PubChem CID169266155
Molecular FormulaC13H13BrN2OS3
Molecular Weight389.37 g/mol
Exact Mass387.94
IUPAC Name1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol
SMILESCCC(O)c1sc2c(NCc3cccs3)snc2c1Br
InChIInChI=1S/C13H13BrN2OS3/c1-2-8(17)11-9(14)10-12(19-11)13(20-16-10)15-6-7-4-3-5-18-7/h3-5,8,15,17H,2,6H2,1H3
InChIKeyQCNDUUDTLSVVOD-UHFFFAOYSA-N
XLogP5.24
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-3-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]-1-morpholin-4-ylpropan-1-one
CID 170316502
[6-bromo-5-[(2S)-1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]thieno[3,2-c][1,2]thiazol-3-yl]-(thiophen-2-ylmethyl)carbamic acid
CID 170316516
2-[(2S)-2-aminobutyl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;dihydrochloride
CID 162390867
(2S)-2-amino-1-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]propan-1-one;dihydrochloride
CID 162391090
2-[(1S)-1-aminoethyl]-5-chloro-3-methyl-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
CID 162390915
3-chloro-5-ethyl-2-(1-fluoroethyl)-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 154681150
(1R)-1-(3-bromothiophen-2-yl)propan-1-ol
CID 82758861
dimethyl 3-amino-5-(thiophen-2-ylmethylamino)thiophene-2,4-dicarboxylate
CID 103427207
3-amino-2-N,4-N-dimethyl-5-(thiophen-2-ylmethylamino)thiophene-2,4-dicarboxamide
CID 103427267
amino-(thiophen-2-ylmethylamino)methanol
CID 138478180
5-propyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-2-amine
CID 104599839
2-ethoxy-N-(thiophen-2-ylmethyl)pyridin-3-amine
CID 43706255

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol?
The IUPAC name of 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol (CID 169266155) is 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol.
What is the SMILES notation for 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol?
The canonical SMILES for 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol is CCC(O)c1sc2c(NCc3cccs3)snc2c1Br.
What is the InChIKey of 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol?
The InChIKey is QCNDUUDTLSVVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS3/c1-2-8(17)11-9(14)10-12(19-11)13(20-16-10)15-6-7-4-3-5-18-7/h3-5,8,15,17H,2,6H2,1H3.
What are the key properties of 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol?
1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol has a molecular weight of 389.37 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-3-(thiophen-2-ylmethylamino)thieno[3,2-c][1,2]thiazol-5-yl]propan-1-ol is sourced from PubChem (CID 169266155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).