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

C24H26N2O4S — CID 70114462

IUPAC7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)C(N)CC(C)(C)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C24H26N2O4S/c1-24(2)8-12-6-17(31-22(12)16(25)9-24)18-13(11-4-5-11)7-14-19(21(18)30-3)26-10-15(20(14)27)23(28)29/h6-7,10-11,16H,4-5,8-9,25H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyJWEJSFOUKPIRDJ-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.81
Rot. Bonds4

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

7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70114462) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70114462
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Name7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)C(N)CC(C)(C)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C24H26N2O4S/c1-24(2)8-12-6-17(31-22(12)16(25)9-24)18-13(11-4-5-11)7-14-19(21(18)30-3)26-10-15(20(14)27)23(28)29/h6-7,10-11,16H,4-5,8-9,25H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyJWEJSFOUKPIRDJ-UHFFFAOYSA-N
XLogP4.81
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid (CID 70114462) is 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)C(N)CC(C)(C)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is JWEJSFOUKPIRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-24(2)8-12-6-17(31-22(12)16(25)9-24)18-13(11-4-5-11)7-14-19(21(18)30-3)26-10-15(20(14)27)23(28)29/h6-7,10-11,16H,4-5,8-9,25H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid?
7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of 4.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(7-amino-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-6-cyclopropyl-8-methoxy-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70114462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).