(4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol

C14H13BrO3S — CID 104950840

IUPAC(4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc2c(c1)[C@@H](O)CC(c1ccc(Br)s1)O2
InChIInChI=1S/C14H13BrO3S/c1-17-8-2-3-11-9(6-8)10(16)7-12(18-11)13-4-5-14(15)19-13/h2-6,10,12,16H,7H2,1H3/t10-,12?/m0/s1
InChIKeyRPXMRPSVOMVFGL-NUHJPDEHSA-N
MW341.23 g/mol
LogP4.08
Rot. Bonds2

About (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol

(4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104950840) has the molecular formula C14H13BrO3S and a molecular weight of 341.23 g/mol. Its IUPAC name is (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
PubChem CID104950840
Molecular FormulaC14H13BrO3S
Molecular Weight341.23 g/mol
Exact Mass339.98
IUPAC Name(4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc2c(c1)[C@@H](O)CC(c1ccc(Br)s1)O2
InChIInChI=1S/C14H13BrO3S/c1-17-8-2-3-11-9(6-8)10(16)7-12(18-11)13-4-5-14(15)19-13/h2-6,10,12,16H,7H2,1H3/t10-,12?/m0/s1
InChIKeyRPXMRPSVOMVFGL-NUHJPDEHSA-N
XLogP4.08
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-(4-bromo-5-chlorothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 102846024
2-(2-bromo-4-methylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114715418
2-(5-bromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114714985
2-(4-bromo-5-methylthiophen-2-yl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 102845963
2-(4-bromo-2-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114715455
(4S)-6-methoxy-2-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104950789
(4R)-2-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104951026
2-(5-bromothiophen-2-yl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114715828
2-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114715443
6-methoxy-2-(1,3-thiazol-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114715380
(4R)-2-(4-ethylphenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104951076
(4R)-2-(4-chloro-2-fluorophenyl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104980296

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol (CID 104950840) is (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol is COc1ccc2c(c1)[C@@H](O)CC(c1ccc(Br)s1)O2.
What is the InChIKey of (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is RPXMRPSVOMVFGL-NUHJPDEHSA-N. The full InChI is InChI=1S/C14H13BrO3S/c1-17-8-2-3-11-9(6-8)10(16)7-12(18-11)13-4-5-14(15)19-13/h2-6,10,12,16H,7H2,1H3/t10-,12?/m0/s1.
What are the key properties of (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol?
(4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 341.23 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(5-bromothiophen-2-yl)-6-methoxy-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104950840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).