CID 142319800

C18H17O3S — CID 142319800

IUPAC—
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)C3=C[CH]3)sc2cc1C
InChIInChI=1S/C18H17O3S/c1-10-7-16-13(8-15(10)21-3)9-17(22-16)14(19)6-11(2)18(20)12-4-5-12/h4-5,7-9,11H,6H2,1-3H3/t11-/m0/s1
InChIKeyMWOZOJLXCWGGHO-NSHDSACASA-N
MW313.40 g/mol
LogP4.14
Rot. Bonds6

About CID 142319800

CID 142319800 (PubChem CID 142319800) has the molecular formula C18H17O3S and a molecular weight of 313.40 g/mol.

Molecular Properties

Compound NameCID 142319800
PubChem CID142319800
Molecular FormulaC18H17O3S
Molecular Weight313.40 g/mol
Exact Mass313.09
IUPAC Name—
SMILESCOc1cc2cc(C(=O)C[C@H](C)C(=O)C3=C[CH]3)sc2cc1C
InChIInChI=1S/C18H17O3S/c1-10-7-16-13(8-15(10)21-3)9-17(22-16)14(19)6-11(2)18(20)12-4-5-12/h4-5,7-9,11H,6H2,1-3H3/t11-/m0/s1
InChIKeyMWOZOJLXCWGGHO-NSHDSACASA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5,6-dimethyl-1-benzothiophen-2-yl)-3-methylbutan-1-one
CID 160702023
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;sulfane
CID 159895863
4-(6-bromo-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 139531795
(2S)-4-(5-methoxy-6-methylsulfanyl-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid
CID 134391994
sodium;(2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoic acid;methyl (2S)-4-(6-ethyl-5-methoxy-1-benzothiophen-2-yl)-2-methyl-4-oxobutanoate;sulfane;hydroxide
CID 161001218
(2S)-4-[6-(6-bromohexoxy)-5-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531487
(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 158569982
4-[5-(3-hydroxypropoxy)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531531
methyl (2S)-4-[5-(3-hydroxypropyl)-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoate
CID 139531797
1-(5,6-dimethoxy-1-benzothiophen-2-yl)-3-ethylpentane-1,4-dione
CID 134391878
(2S)-4-[5-[2-[[2-[(3S)-3-carboxybutanoyl]-6-methoxy-1-benzothiophen-5-yl]oxy]ethyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531881
4-[5-[3-[[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy]propyl]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
CID 139531667

Frequently Asked Questions

What is the IUPAC name of CID 142319800?
The IUPAC name of CID 142319800 (CID 142319800) is not available.
What is the SMILES notation for CID 142319800?
The canonical SMILES for CID 142319800 is COc1cc2cc(C(=O)C[C@H](C)C(=O)C3=C[CH]3)sc2cc1C.
What is the InChIKey of CID 142319800?
The InChIKey is MWOZOJLXCWGGHO-NSHDSACASA-N. The full InChI is InChI=1S/C18H17O3S/c1-10-7-16-13(8-15(10)21-3)9-17(22-16)14(19)6-11(2)18(20)12-4-5-12/h4-5,7-9,11H,6H2,1-3H3/t11-/m0/s1.
What are the key properties of CID 142319800?
CID 142319800 has a molecular weight of 313.40 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142319800 is sourced from PubChem (CID 142319800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).