4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid

C23H24FN5O4S — CID 137480468

IUPAC4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2c(N)c(C(=O)N[C@@H]3COc4cc(N5CCN(C(=O)O)CC5)cc(F)c4C3)sc2n1
InChIInChI=1S/C23H24FN5O4S/c1-12-2-3-15-19(25)20(34-22(15)26-12)21(30)27-13-8-16-17(24)9-14(10-18(16)33-11-13)28-4-6-29(7-5-28)23(31)32/h2-3,9-10,13H,4-8,11,25H2,1H3,(H,27,30)(H,31,32)/t13-/m0/s1
InChIKeyKJNORFBXNVCDPL-ZDUSSCGKSA-N
MW485.54 g/mol
LogP2.86
Rot. Bonds3

About 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid

4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid (PubChem CID 137480468) has the molecular formula C23H24FN5O4S and a molecular weight of 485.54 g/mol. Its IUPAC name is 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid
PubChem CID137480468
Molecular FormulaC23H24FN5O4S
Molecular Weight485.54 g/mol
Exact Mass485.15
IUPAC Name4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid
SMILESCc1ccc2c(N)c(C(=O)N[C@@H]3COc4cc(N5CCN(C(=O)O)CC5)cc(F)c4C3)sc2n1
InChIInChI=1S/C23H24FN5O4S/c1-12-2-3-15-19(25)20(34-22(15)26-12)21(30)27-13-8-16-17(24)9-14(10-18(16)33-11-13)28-4-6-29(7-5-28)23(31)32/h2-3,9-10,13H,4-8,11,25H2,1H3,(H,27,30)(H,31,32)/t13-/m0/s1
InChIKeyKJNORFBXNVCDPL-ZDUSSCGKSA-N
XLogP2.86
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid (CID 137480468) is 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-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]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid is Cc1ccc2c(N)c(C(=O)N[C@@H]3COc4cc(N5CCN(C(=O)O)CC5)cc(F)c4C3)sc2n1.
What is the InChIKey of 4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid?
The InChIKey is KJNORFBXNVCDPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24FN5O4S/c1-12-2-3-15-19(25)20(34-22(15)26-12)21(30)27-13-8-16-17(24)9-14(10-18(16)33-11-13)28-4-6-29(7-5-28)23(31)32/h2-3,9-10,13H,4-8,11,25H2,1H3,(H,27,30)(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]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid?
4-[(3S)-3-[(3-amino-6-methylthieno[2,3-b]pyridine-2-carbonyl)amino]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid has a molecular weight of 485.54 g/mol, XLogP of 2.86, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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]-5-fluoro-3,4-dihydro-2H-chromen-7-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137480468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).