1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide

C22H21FN4O4S — CID 46939997

IUPAC1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide
SMILESCOc1c(N2CCCC(C(N)=O)C2)c(F)cc2c(=O)c3c(O)c(C#N)sc3n(C3CC3)c12
InChIInChI=1S/C22H21FN4O4S/c1-31-20-16-12(7-13(23)17(20)26-6-2-3-10(9-26)21(25)30)18(28)15-19(29)14(8-24)32-22(15)27(16)11-4-5-11/h7,10-11,29H,2-6,9H2,1H3,(H2,25,30)
InChIKeyUPUFMYRLIZTZES-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.98
Rot. Bonds4

About 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide

1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide (PubChem CID 46939997) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide
PubChem CID46939997
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide
SMILESCOc1c(N2CCCC(C(N)=O)C2)c(F)cc2c(=O)c3c(O)c(C#N)sc3n(C3CC3)c12
InChIInChI=1S/C22H21FN4O4S/c1-31-20-16-12(7-13(23)17(20)26-6-2-3-10(9-26)21(25)30)18(28)15-19(29)14(8-24)32-22(15)27(16)11-4-5-11/h7,10-11,29H,2-6,9H2,1H3,(H2,25,30)
InChIKeyUPUFMYRLIZTZES-UHFFFAOYSA-N
XLogP2.98
TPSA121.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

9-cyclopropyl-7-[(3R)-3-[2-(ethylamino)propan-2-yl]pyrrolidin-1-yl]-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile
CID 46939998
9-cyclopropyl-6,7-difluoro-3-hydroxy-4-oxothieno[2,3-b]quinoline-2-carbonitrile
CID 19365026
7-[(3R,4S)-3-amino-4-methylpyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54731442
7-[(3S)-3-aminopiperidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 11047030
9-cyclopropyl-8-(difluoromethoxy)-3-hydroxy-4-oxo-7-piperazin-1-ylthieno[2,3-b]quinoline-2-carbonitrile
CID 46941230
7-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-2-pyrrolidin-1-ylquinoline-3-carboxylic acid
CID 22353680
1-cyclopropyl-6-fluoro-8-methoxy-7-[3-(methylamino)piperidin-1-yl]-4-oxoquinoline-3-carboxylic acid;dihydrate
CID 6918202
9-cyclopropyl-7-[3-[(dimethylamino)methyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 66742227
7-(3-aminopyrrolidin-1-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxyquinazoline-2,4-dione
CID 22633032
9-cyclopropyl-7-[3-[1-(dimethylamino)ethyl]pyrrolidin-1-yl]-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione
CID 67444535
7-[(3R)-3-[amino(1,3-oxazol-2-yl)methyl]pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione;hydrochloride
CID 53236097
7-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-1-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxoquinoline-2-carboxylic acid
CID 54734831

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide (CID 46939997) is 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide is COc1c(N2CCCC(C(N)=O)C2)c(F)cc2c(=O)c3c(O)c(C#N)sc3n(C3CC3)c12.
What is the InChIKey of 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide?
The InChIKey is UPUFMYRLIZTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-31-20-16-12(7-13(23)17(20)26-6-2-3-10(9-26)21(25)30)18(28)15-19(29)14(8-24)32-22(15)27(16)11-4-5-11/h7,10-11,29H,2-6,9H2,1H3,(H2,25,30).
What are the key properties of 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide?
1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide has a molecular weight of 456.50 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-9-cyclopropyl-6-fluoro-3-hydroxy-8-methoxy-4-oxothieno[2,3-b]quinolin-7-yl)piperidine-3-carboxamide is sourced from PubChem (CID 46939997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).