4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide

C16H14ClN5O3S — CID 22337346

IUPAC4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESNC1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ncc34)c(Cl)cc21
InChIInChI=1S/C16H14ClN5O3S/c17-11-5-9-12(18)2-4-26(24,25)14(9)6-8(11)16(23)21-13-1-3-19-15-10(13)7-20-22-15/h1,3,5-7,12H,2,4,18H2,(H2,19,20,21,22,23)
InChIKeyRYFPLSXTEUGDGG-UHFFFAOYSA-N
MW391.84 g/mol
LogP2.04
Rot. Bonds2

About 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide

4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide (PubChem CID 22337346) has the molecular formula C16H14ClN5O3S and a molecular weight of 391.84 g/mol. Its IUPAC name is 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide.

Molecular Properties

Compound Name4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
PubChem CID22337346
Molecular FormulaC16H14ClN5O3S
Molecular Weight391.84 g/mol
Exact Mass391.05
IUPAC Name4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESNC1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ncc34)c(Cl)cc21
InChIInChI=1S/C16H14ClN5O3S/c17-11-5-9-12(18)2-4-26(24,25)14(9)6-8(11)16(23)21-13-1-3-19-15-10(13)7-20-22-15/h1,3,5-7,12H,2,4,18H2,(H2,19,20,21,22,23)
InChIKeyRYFPLSXTEUGDGG-UHFFFAOYSA-N
XLogP2.04
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.84
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide with MolForge

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Related Compounds

(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
(4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 59089477
(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
(4R)-4-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
CID 69049765
(3R)-3-amino-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 69047662
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
6-chloro-4-methyl-3-oxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-1,4-benzoxazine-8-carboxamide;ethane
CID 142093101
4-(1-aminoethyl)-2-methyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120471
6-chloro-2,4-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 139945897
4-(aminomethyl)-3,5-dimethyl-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120510
4-(2-aminoethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 70270729

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The IUPAC name of 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) is 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide.
What is the SMILES notation for 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The canonical SMILES for 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide is NC1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ncc34)c(Cl)cc21.
What is the InChIKey of 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The InChIKey is RYFPLSXTEUGDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3S/c17-11-5-9-12(18)2-4-26(24,25)14(9)6-8(11)16(23)21-13-1-3-19-15-10(13)7-20-22-15/h1,3,5-7,12H,2,4,18H2,(H2,19,20,21,22,23).
What are the key properties of 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide has a molecular weight of 391.84 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-chloro-1,1-dioxo-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide is sourced from PubChem (CID 22337346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).