(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol

C13H15BrN2OS2 — CID 115834814

IUPAC(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
SMILESCCn1ncc(Br)c1C(O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H15BrN2OS2/c1-2-16-12(9(14)6-15-16)13(17)11-5-8-7-18-4-3-10(8)19-11/h5-6,13,17H,2-4,7H2,1H3
InChIKeyPUTUFENZRRXFOS-UHFFFAOYSA-N
MW359.31 g/mol
LogP3.60
Rot. Bonds3

About (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol

(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol (PubChem CID 115834814) has the molecular formula C13H15BrN2OS2 and a molecular weight of 359.31 g/mol. Its IUPAC name is (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol.

Molecular Properties

Compound Name(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
PubChem CID115834814
Molecular FormulaC13H15BrN2OS2
Molecular Weight359.31 g/mol
Exact Mass357.98
IUPAC Name(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
SMILESCCn1ncc(Br)c1C(O)c1cc2c(s1)CCSC2
InChIInChI=1S/C13H15BrN2OS2/c1-2-16-12(9(14)6-15-16)13(17)11-5-8-7-18-4-3-10(8)19-11/h5-6,13,17H,2-4,7H2,1H3
InChIKeyPUTUFENZRRXFOS-UHFFFAOYSA-N
XLogP3.60
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 115835447
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanamine
CID 105042185
[(4-bromo-1-methylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]hydrazine
CID 105342086
N-[(4-bromo-1-ethylpyrazol-5-yl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]ethanamine
CID 105040385
(4-bromo-1-ethylpyrazol-5-yl)-(3-bromo-5-methylphenyl)methanol
CID 115834761
(4-bromo-1-ethylpyrazol-5-yl)-(2,4,6-trimethylphenyl)methanol
CID 114634828
2-(2-bromophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanol
CID 114977261
(4-bromo-1-ethylpyrazol-5-yl)-phenylmethanol
CID 114634339
(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dibromophenyl)methanol
CID 115834800
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-3-ethylpentan-1-amine
CID 105028207
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-2-(1-ethylpyrazol-4-yl)-N-methylethanamine
CID 115822265
(4-bromo-1-propylpyrazol-5-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 105041522

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol?
The IUPAC name of (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol (CID 115834814) is (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol.
What is the SMILES notation for (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol?
The canonical SMILES for (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol is CCn1ncc(Br)c1C(O)c1cc2c(s1)CCSC2.
What is the InChIKey of (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol?
The InChIKey is PUTUFENZRRXFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS2/c1-2-16-12(9(14)6-15-16)13(17)11-5-8-7-18-4-3-10(8)19-11/h5-6,13,17H,2-4,7H2,1H3.
What are the key properties of (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol?
(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol has a molecular weight of 359.31 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol is sourced from PubChem (CID 115834814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).