1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid

C22H23NO5S — CID 10179973

IUPAC1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(C2=CC3C(OC)CCC3S2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H23NO5S/c1-27-16-7-8-17-14(16)9-18(29-17)12-5-6-13-19(21(12)28-2)23(11-3-4-11)10-15(20(13)24)22(25)26/h5-6,9-11,14,16-17H,3-4,7-8H2,1-2H3,(H,25,26)
InChIKeyDCIDPLRQRFJQSY-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.92
Rot. Bonds5

About 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid

1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid (PubChem CID 10179973) has the molecular formula C22H23NO5S and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid
PubChem CID10179973
Molecular FormulaC22H23NO5S
Molecular Weight413.50 g/mol
Exact Mass413.13
IUPAC Name1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid
SMILESCOc1c(C2=CC3C(OC)CCC3S2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12
InChIInChI=1S/C22H23NO5S/c1-27-16-7-8-17-14(16)9-18(29-17)12-5-6-13-19(21(12)28-2)23(11-3-4-11)10-15(20(13)24)22(25)26/h5-6,9-11,14,16-17H,3-4,7-8H2,1-2H3,(H,25,26)
InChIKeyDCIDPLRQRFJQSY-UHFFFAOYSA-N
XLogP3.92
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

1-cyclopropyl-7-(5-hydroxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10200944
7-bromo-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 150857074
1-cyclopropyl-8-methoxy-4-oxo-7-(4-oxo-5,6-dihydrocyclopenta[b]thiophen-2-yl)quinoline-3-carboxylic acid
CID 70137424
1-cyclopropyl-7-(3-cyclopropylpyrrolidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 143050584
1-cyclopropyl-6-fluoro-7-(4-hydroxypiperidin-1-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 10126388
1-cyclopropyl-7-(4-hydroxy-5,5-dimethyl-6,7-dihydro-4H-1-benzothiophen-2-yl)-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 70126795
1-cyclopropyl-8-methoxy-4-oxo-7-[(4E)-4-pyrrolidin-1-ylimino-6,7-dihydro-5H-1-benzothiophen-2-yl]quinoline-3-carboxylic acid
CID 70134052
7-[(3S,4R)-3-amino-4-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 69059595
1-cyclopropyl-8-methoxy-7-[7-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid
CID 70125673
7-[(3S)-3-amino-5-methylpiperidin-1-yl]-1-cyclopropyl-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 134692782
1-cyclopropyl-8-methoxy-7-[4-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 70135764
1-cyclopropyl-8-methoxy-4-oxo-7-(6-trityl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)quinoline-3-carboxylic acid
CID 70135130

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid (CID 10179973) is 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid is COc1c(C2=CC3C(OC)CCC3S2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid?
The InChIKey is DCIDPLRQRFJQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5S/c1-27-16-7-8-17-14(16)9-18(29-17)12-5-6-13-19(21(12)28-2)23(11-3-4-11)10-15(20(13)24)22(25)26/h5-6,9-11,14,16-17H,3-4,7-8H2,1-2H3,(H,25,26).
What are the key properties of 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid?
1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid has a molecular weight of 413.50 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-8-methoxy-7-(4-methoxy-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]thiophen-2-yl)-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 10179973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).