6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid

C24H25NO5S — CID 70115433

IUPAC6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)C(O)CC(C)(C)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C24H25NO5S/c1-24(2)8-12-6-17(31-22(12)16(26)9-24)18-13(11-4-5-11)7-14-19(21(18)30-3)25-10-15(20(14)27)23(28)29/h6-7,10-11,16,26H,4-5,8-9H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyCRHIULCYLXOGCI-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.85
Rot. Bonds4

About 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid

6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70115433) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70115433
Molecular FormulaC24H25NO5S
Molecular Weight439.53 g/mol
Exact Mass439.15
IUPAC Name6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)C(O)CC(C)(C)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C24H25NO5S/c1-24(2)8-12-6-17(31-22(12)16(26)9-24)18-13(11-4-5-11)7-14-19(21(18)30-3)25-10-15(20(14)27)23(28)29/h6-7,10-11,16,26H,4-5,8-9H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyCRHIULCYLXOGCI-UHFFFAOYSA-N
XLogP4.85
TPSA99.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (CID 70115433) is 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)C(O)CC(C)(C)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is CRHIULCYLXOGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-24(2)8-12-6-17(31-22(12)16(26)9-24)18-13(11-4-5-11)7-14-19(21(18)30-3)25-10-15(20(14)27)23(28)29/h6-7,10-11,16,26H,4-5,8-9H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 439.53 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-7-(7-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70115433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).