2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate

C17H15N4O5S- — CID 7030010

IUPAC2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate
SMILESCOCc1cc(C)nc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])c(N)c12
InChIInChI=1S/C17H16N4O5S/c1-8-5-9(7-26-2)13-14(18)15(27-17(13)19-8)16(23)20-11-6-10(21(24)25)3-4-12(11)22/h3-6,22H,7,18H2,1-2H3,(H,20,23)/p-1
InChIKeyZRKWUBZDYVOZMY-UHFFFAOYSA-M
MW387.40 g/mol
LogP2.57
Rot. Bonds5

About 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate

2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate (PubChem CID 7030010) has the molecular formula C17H15N4O5S- and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate
PubChem CID7030010
Molecular FormulaC17H15N4O5S-
Molecular Weight387.40 g/mol
Exact Mass387.08
IUPAC Name2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate
SMILESCOCc1cc(C)nc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])c(N)c12
InChIInChI=1S/C17H16N4O5S/c1-8-5-9(7-26-2)13-14(18)15(27-17(13)19-8)16(23)20-11-6-10(21(24)25)3-4-12(11)22/h3-6,22H,7,18H2,1-2H3,(H,20,23)/p-1
InChIKeyZRKWUBZDYVOZMY-UHFFFAOYSA-M
XLogP2.57
TPSA143.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-cyanophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 126069710
3-amino-N-(2-ethylphenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1209422
3-amino-N-(4-bromo-2-fluorophenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 126379375
3-amino-N-(2-ethoxyphenyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1093411
3-amino-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxamide
CID 1045586
N-[2-(N-butyl-C-phenylcarbonimidoyl)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridin-3-yl]-4-nitrobenzamide
CID 16761605
3-amino-4,6-dimethyl-N-(4-methyl-3-nitrophenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23888941
3-amino-N-tert-butyl-4-(methoxymethyl)-6-methyl-N-[(5-methylfuran-2-yl)methyl]thieno[2,3-b]pyridine-2-carboxamide
CID 102478428
4-(diethylamino)-N-(2-methoxy-5-nitrophenyl)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4065574
ethyl 3-(furan-2-carbonylamino)-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carboxylate
CID 5299683
3-amino-N-(2-chloro-5-nitrophenyl)-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23745625
2-cyclopropyl-N-(2-methoxy-4-nitrophenyl)-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 39975723

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate?
The IUPAC name of 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate (CID 7030010) is 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate.
What is the SMILES notation for 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate?
The canonical SMILES for 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate is COCc1cc(C)nc2sc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])c(N)c12.
What is the InChIKey of 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate?
The InChIKey is ZRKWUBZDYVOZMY-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O5S/c1-8-5-9(7-26-2)13-14(18)15(27-17(13)19-8)16(23)20-11-6-10(21(24)25)3-4-12(11)22/h3-6,22H,7,18H2,1-2H3,(H,20,23)/p-1.
What are the key properties of 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate?
2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate has a molecular weight of 387.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-4-(methoxymethyl)-6-methylthieno[2,3-b]pyridine-2-carbonyl]amino]-4-nitrophenolate is sourced from PubChem (CID 7030010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).