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

C14H17BrN2OS2 — CID 115835447

IUPAC(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
SMILESCC(C)n1ncc(Br)c1C(O)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H17BrN2OS2/c1-8(2)17-13(10(15)6-16-17)14(18)12-5-9-7-19-4-3-11(9)20-12/h5-6,8,14,18H,3-4,7H2,1-2H3
InChIKeyRREFHIHDRPHKAJ-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.16
Rot. Bonds3

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

(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol (PubChem CID 115835447) has the molecular formula C14H17BrN2OS2 and a molecular weight of 373.34 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
PubChem CID115835447
Molecular FormulaC14H17BrN2OS2
Molecular Weight373.34 g/mol
Exact Mass372.00
IUPAC Name(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
SMILESCC(C)n1ncc(Br)c1C(O)c1cc2c(s1)CCSC2
InChIInChI=1S/C14H17BrN2OS2/c1-8(2)17-13(10(15)6-16-17)14(18)12-5-9-7-19-4-3-11(9)20-12/h5-6,8,14,18H,3-4,7H2,1-2H3
InChIKeyRREFHIHDRPHKAJ-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.16
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)methanamine
CID 105042185
(4-bromo-1-ethylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 115834814
[(4-bromo-1-methylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methyl]hydrazine
CID 105342086
(2-bromo-4-methoxyphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 81260871
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-methyl-3-pyridinyl)methanol
CID 115817820
1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)-4,4-dimethylpentan-1-ol
CID 115791416
2-[bromo-(3-bromo-5-methylthiophen-2-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 81261502
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(2-methyl-4-pyridinyl)methanol
CID 106756354
(3-chloro-4-methylphenyl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol
CID 107562276
2-(2-bromophenyl)-1-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)ethanol
CID 114977261
2-[(4-bromo-5-chlorothiophen-2-yl)-chloromethyl]-6,7-dihydro-4H-thieno[3,2-c]thiopyran
CID 102836680
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(4-methoxy-2,5-dimethylphenyl)methanol
CID 115831352

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol?
The IUPAC name of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol (CID 115835447) is (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol is CC(C)n1ncc(Br)c1C(O)c1cc2c(s1)CCSC2.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol?
The InChIKey is RREFHIHDRPHKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2OS2/c1-8(2)17-13(10(15)6-16-17)14(18)12-5-9-7-19-4-3-11(9)20-12/h5-6,8,14,18H,3-4,7H2,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol?
(4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol has a molecular weight of 373.34 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrazol-5-yl)-(6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl)methanol is sourced from PubChem (CID 115835447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).