8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid

C21H19ClN2O3S — CID 10223554

IUPAC8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid
SMILESNC1CCCc2sc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3Cl)cc21
InChIInChI=1S/C21H19ClN2O3S/c22-18-11(17-9-13-15(23)2-1-3-16(13)28-17)6-7-24-19(18)12(10-4-5-10)8-14(20(24)25)21(26)27/h6-10,15H,1-5,23H2,(H,26,27)
InChIKeyDHACQKWJGZKHIV-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.59
Rot. Bonds3

About 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid

8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 10223554) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID10223554
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid
SMILESNC1CCCc2sc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3Cl)cc21
InChIInChI=1S/C21H19ClN2O3S/c22-18-11(17-9-13-15(23)2-1-3-16(13)28-17)6-7-24-19(18)12(10-4-5-10)8-14(20(24)25)21(26)27/h6-10,15H,1-5,23H2,(H,26,27)
InChIKeyDHACQKWJGZKHIV-UHFFFAOYSA-N
XLogP4.59
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid (CID 10223554) is 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid is NC1CCCc2sc(-c3ccn4c(=O)c(C(=O)O)cc(C5CC5)c4c3Cl)cc21.
What is the InChIKey of 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is DHACQKWJGZKHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c22-18-11(17-9-13-15(23)2-1-3-16(13)28-17)6-7-24-19(18)12(10-4-5-10)8-14(20(24)25)21(26)27/h6-10,15H,1-5,23H2,(H,26,27).
What are the key properties of 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid?
8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 414.91 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-9-chloro-1-cyclopropyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 10223554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).