1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid

C22H21FN2O3S — CID 70136947

IUPAC1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCNC1CCCc2sc(-c3cc(F)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3)cc21
InChIInChI=1S/C22H21FN2O3S/c1-24-16-3-2-4-18-13(16)9-19(29-18)11-7-15(23)20-17(8-11)25(12-5-6-12)10-14(21(20)26)22(27)28/h7-10,12,16,24H,2-6H2,1H3,(H,27,28)
InChIKeyKCHRILWEDAIWMU-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.50
Rot. Bonds4

About 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 70136947) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
PubChem CID70136947
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
SMILESCNC1CCCc2sc(-c3cc(F)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3)cc21
InChIInChI=1S/C22H21FN2O3S/c1-24-16-3-2-4-18-13(16)9-19(29-18)11-7-15(23)20-17(8-11)25(12-5-6-12)10-14(21(20)26)22(27)28/h7-10,12,16,24H,2-6H2,1H3,(H,27,28)
InChIKeyKCHRILWEDAIWMU-UHFFFAOYSA-N
XLogP4.50
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid with MolForge

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Related Compounds

1-cyclopropyl-8-methoxy-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70135764
7-(4-amino-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-cyclopropyl-6-fluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 70135285
7-[4-(2-aminoethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70114624
1-cyclopropyl-8-methoxy-4-oxo-7-[4-(piperidine-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
CID 70136768
7-[4-[[(2R)-2-amino-3-carboxy-2-methylpropanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70126157
7-[4-(benzenesulfonamido)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70137465
5-chloro-1-cyclopropyl-6,7-dihydroxy-4-oxoquinoline-3-carboxylic acid
CID 86732837
7-[4-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-cyclopropyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 70136708
1-cyclopropyl-6-fluoro-7-[(3R)-3-(methylamino)pyrrolidin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 91008490
ethyl 5-amino-1-cyclopropyl-6,8-difluoro-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylate
CID 59889256
1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70125673
1-cyclopropyl-5,6-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 14880213

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid (CID 70136947) is 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid is CNC1CCCc2sc(-c3cc(F)c4c(=O)c(C(=O)O)cn(C5CC5)c4c3)cc21.
What is the InChIKey of 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is KCHRILWEDAIWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-24-16-3-2-4-18-13(16)9-19(29-18)11-7-15(23)20-17(8-11)25(12-5-6-12)10-14(21(20)26)22(27)28/h7-10,12,16,24H,2-6H2,1H3,(H,27,28).
What are the key properties of 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 412.49 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-fluoro-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 70136947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).