4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid

C22H23FN6O4S — CID 137480875

IUPAC4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2c(N)c(C(=O)N[C@@H]3COc4nc(N5CCN(C(=O)O)CC5)c(F)cc4C3)sc2n1
InChIInChI=1S/C22H23FN6O4S/c1-11-2-3-14-16(24)17(34-21(14)25-11)19(30)26-13-8-12-9-15(23)18(27-20(12)33-10-13)28-4-6-29(7-5-28)22(31)32/h2-3,9,13H,4-8,10,24H2,1H3,(H,26,30)(H,31,32)/t13-/m0/s1
InChIKeyXSNCEYIHRUSVNO-ZDUSSCGKSA-N
MW486.53 g/mol
LogP2.25
Rot. Bonds3

About 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid

4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid (PubChem CID 137480875) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid
PubChem CID137480875
Molecular FormulaC22H23FN6O4S
Molecular Weight486.53 g/mol
Exact Mass486.15
IUPAC Name4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2c(N)c(C(=O)N[C@@H]3COc4nc(N5CCN(C(=O)O)CC5)c(F)cc4C3)sc2n1
InChIInChI=1S/C22H23FN6O4S/c1-11-2-3-14-16(24)17(34-21(14)25-11)19(30)26-13-8-12-9-15(23)18(27-20(12)33-10-13)28-4-6-29(7-5-28)22(31)32/h2-3,9,13H,4-8,10,24H2,1H3,(H,26,30)(H,31,32)/t13-/m0/s1
InChIKeyXSNCEYIHRUSVNO-ZDUSSCGKSA-N
XLogP2.25
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid (CID 137480875) is 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid is Cc1ccc2c(N)c(C(=O)N[C@@H]3COc4nc(N5CCN(C(=O)O)CC5)c(F)cc4C3)sc2n1.
What is the InChIKey of 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid?
The InChIKey is XSNCEYIHRUSVNO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-11-2-3-14-16(24)17(34-21(14)25-11)19(30)26-13-8-12-9-15(23)18(27-20(12)33-10-13)28-4-6-29(7-5-28)22(31)32/h2-3,9,13H,4-8,10,24H2,1H3,(H,26,30)(H,31,32)/t13-/m0/s1.
What are the key properties of 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid?
4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid has a molecular weight of 486.53 g/mol, XLogP of 2.25, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-6-fluoro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137480875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).