(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone

C14H11ClO2S — CID 107361599

IUPAC(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESO=C(c1sccc1Cl)C1OCCc2ccccc21
InChIInChI=1S/C14H11ClO2S/c15-11-6-8-18-14(11)12(16)13-10-4-2-1-3-9(10)5-7-17-13/h1-4,6,8,13H,5,7H2
InChIKeyMCOPBZQGKYCEMB-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.90
Rot. Bonds2

About (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone

(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone (PubChem CID 107361599) has the molecular formula C14H11ClO2S and a molecular weight of 278.76 g/mol. Its IUPAC name is (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone.

Molecular Properties

Compound Name(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
PubChem CID107361599
Molecular FormulaC14H11ClO2S
Molecular Weight278.76 g/mol
Exact Mass278.02
IUPAC Name(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
SMILESO=C(c1sccc1Cl)C1OCCc2ccccc21
InChIInChI=1S/C14H11ClO2S/c15-11-6-8-18-14(11)12(16)13-10-4-2-1-3-9(10)5-7-17-13/h1-4,6,8,13H,5,7H2
InChIKeyMCOPBZQGKYCEMB-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-7-yl(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105122149
(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 107361957
3,4-dihydro-1H-isochromen-1-yl-(2,3,4-trifluorophenyl)methanone
CID 105098967
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
3,4-dihydro-1H-isochromen-1-yl-(3,4-dimethylphenyl)methanone
CID 105093543
(5-chloro-2-methoxyphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanone
CID 105094079
1-(3-chlorothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanol
CID 115809638
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
2-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 105135677
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(4-ethylphenyl)ethanone
CID 105081743
3,4-dihydro-1H-isochromen-1-yl-(2-propylpyrazol-3-yl)methanone
CID 105100033

Frequently Asked Questions

What is the IUPAC name of (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The IUPAC name of (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone (CID 107361599) is (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone.
What is the SMILES notation for (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The canonical SMILES for (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone is O=C(c1sccc1Cl)C1OCCc2ccccc21.
What is the InChIKey of (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
The InChIKey is MCOPBZQGKYCEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO2S/c15-11-6-8-18-14(11)12(16)13-10-4-2-1-3-9(10)5-7-17-13/h1-4,6,8,13H,5,7H2.
What are the key properties of (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone?
(3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone has a molecular weight of 278.76 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorothiophen-2-yl)-(3,4-dihydro-1H-isochromen-1-yl)methanone is sourced from PubChem (CID 107361599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).