3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

C17H18N6O3S2 — CID 170908748

IUPAC3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)Nc3ccc(S(=O)(=O)N=C(N)N)cc3)sc2n1
InChIInChI=1S/C17H18N6O3S2/c1-8-7-9(2)21-16-12(8)13(18)14(27-16)15(24)22-10-3-5-11(6-4-10)28(25,26)23-17(19)20/h3-7H,18H2,1-2H3,(H,22,24)(H4,19,20,23)
InChIKeyYXNNYNFLQPXFQF-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.71
Rot. Bonds4

About 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 170908748) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID170908748
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Name3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(N)c(C(=O)Nc3ccc(S(=O)(=O)N=C(N)N)cc3)sc2n1
InChIInChI=1S/C17H18N6O3S2/c1-8-7-9(2)21-16-12(8)13(18)14(27-16)15(24)22-10-3-5-11(6-4-10)28(25,26)23-17(19)20/h3-7H,18H2,1-2H3,(H,22,24)(H4,19,20,23)
InChIKeyYXNNYNFLQPXFQF-UHFFFAOYSA-N
XLogP1.71
TPSA166.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(3,4-dichlorophenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 1144500
3-amino-4,6-dimethyl-N-(4-propan-2-yloxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1187975
3-amino-N-(4-ethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734377
3-amino-4,6-dimethyl-N-(4-methyl-3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23888941
3-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-3-oxo-N-phenylpropanamide
CID 169006544
3-amino-N-(2-hydroxyethyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 14510410
3-amino-4-methyl-N-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048219
3-amino-N-benzyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 734373
3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid;hydrochloride
CID 43810775
3-amino-N-(3-fluoro-4-methylphenyl)-4-methyl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 39369026
3-amino-6-methyl-4-N-phenylthieno[2,3-b]pyridine-2,4-dicarboxamide
CID 23401042
3-amino-6-methyl-N-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 87048212

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide (CID 170908748) is 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(N)c(C(=O)Nc3ccc(S(=O)(=O)N=C(N)N)cc3)sc2n1.
What is the InChIKey of 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is YXNNYNFLQPXFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-8-7-9(2)21-16-12(8)13(18)14(27-16)15(24)22-10-3-5-11(6-4-10)28(25,26)23-17(19)20/h3-7H,18H2,1-2H3,(H,22,24)(H4,19,20,23).
What are the key properties of 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 1.71, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-(diaminomethylideneamino)sulfonylphenyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 170908748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).