(4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride

C16H17Cl2N5O3S — CID 20824425

IUPAC(4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H]1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ncc34)ccc21
InChIInChI=1S/C16H15N5O3S.2ClH/c17-12-4-6-25(23,24)14-7-9(1-2-10(12)14)16(22)20-13-3-5-18-15-11(13)8-19-21-15;;/h1-3,5,7-8,12H,4,6,17H2,(H2,18,19,20,21,22);2*1H/t12-;;/m0../s1
InChIKeyCUJSYOJZUBJSAC-LTCKWSDVSA-N
MW430.32 g/mol
LogP2.23
Rot. Bonds2

About (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride

(4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride (PubChem CID 20824425) has the molecular formula C16H17Cl2N5O3S and a molecular weight of 430.32 g/mol. Its IUPAC name is (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride
PubChem CID20824425
Molecular FormulaC16H17Cl2N5O3S
Molecular Weight430.32 g/mol
Exact Mass429.04
IUPAC Name(4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride
SMILESCl.Cl.N[C@H]1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ncc34)ccc21
InChIInChI=1S/C16H15N5O3S.2ClH/c17-12-4-6-25(23,24)14-7-9(1-2-10(12)14)16(22)20-13-3-5-18-15-11(13)8-19-21-15;;/h1-3,5,7-8,12H,4,6,17H2,(H2,18,19,20,21,22);2*1H/t12-;;/m0../s1
InChIKeyCUJSYOJZUBJSAC-LTCKWSDVSA-N
XLogP2.23
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.32
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 22337346
(4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 69049765
5-amino-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3,4,5-tetrahydro-1λ6-benzothiepine-8-carboxamide
CID 22337395
(3R)-3-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 69047662
(4S)-4-amino-6-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrobromide
CID 20824418
(4R)-4-amino-6-methyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 69046895
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;dihydrochloride
CID 70270728
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 70270729
3-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76848987
4-nitro-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 76849006
4-(aminomethyl)-3,5-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120510
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
CID 22120499

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride?
The IUPAC name of (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride (CID 20824425) is (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride.
What is the SMILES notation for (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride?
The canonical SMILES for (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride is Cl.Cl.N[C@H]1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ncc34)ccc21.
What is the InChIKey of (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride?
The InChIKey is CUJSYOJZUBJSAC-LTCKWSDVSA-N. The full InChI is InChI=1S/C16H15N5O3S.2ClH/c17-12-4-6-25(23,24)14-7-9(1-2-10(12)14)16(22)20-13-3-5-18-15-11(13)8-19-21-15;;/h1-3,5,7-8,12H,4,6,17H2,(H2,18,19,20,21,22);2*1H/t12-;;/m0../s1.
What are the key properties of (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride?
(4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride has a molecular weight of 430.32 g/mol, XLogP of 2.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide;dihydrochloride is sourced from PubChem (CID 20824425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).