8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid

C17H13NO4S — CID 18073747

IUPAC8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)nc2cc3c(cc12)OCCCO3
InChIInChI=1S/C17H13NO4S/c19-17(20)12-6-13(10-2-5-23-9-10)18-14-8-16-15(7-11(12)14)21-3-1-4-22-16/h2,5-9H,1,3-4H2,(H,19,20)
InChIKeyULBSUDBYZXLHAP-UHFFFAOYSA-N
MW327.36 g/mol
LogP3.82
Rot. Bonds2

About 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid

8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid (PubChem CID 18073747) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid.

Molecular Properties

Compound Name8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
PubChem CID18073747
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
SMILESO=C(O)c1cc(-c2ccsc2)nc2cc3c(cc12)OCCCO3
InChIInChI=1S/C17H13NO4S/c19-17(20)12-6-13(10-2-5-23-9-10)18-14-8-16-15(7-11(12)14)21-3-1-4-22-16/h2,5-9H,1,3-4H2,(H,19,20)
InChIKeyULBSUDBYZXLHAP-UHFFFAOYSA-N
XLogP3.82
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-methoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
CID 18073731
6,7-difluoro-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 80746977
8-(4-ethoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
CID 18073739
6,7-dimethoxy-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 18073660
7-(3,4-difluorophenyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 18073489
7-(3-chlorophenyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 18073477
7-[4-(difluoromethoxy)phenyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 18073475
7-pyridin-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carboxylic acid
CID 17486419
piperidin-1-yl-(2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749462
5,7-difluoro-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 62090461
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-2-thiophen-3-ylquinolin-4-yl)methanone
CID 42749888
7,8-dichloro-2-thiophen-3-ylquinoline-4-carboxylic acid
CID 63462654

Frequently Asked Questions

What is the IUPAC name of 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid?
The IUPAC name of 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid (CID 18073747) is 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid.
What is the SMILES notation for 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid?
The canonical SMILES for 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid is O=C(O)c1cc(-c2ccsc2)nc2cc3c(cc12)OCCCO3.
What is the InChIKey of 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid?
The InChIKey is ULBSUDBYZXLHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4S/c19-17(20)12-6-13(10-2-5-23-9-10)18-14-8-16-15(7-11(12)14)21-3-1-4-22-16/h2,5-9H,1,3-4H2,(H,19,20).
What are the key properties of 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid?
8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thiophen-3-yl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid is sourced from PubChem (CID 18073747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).