benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate

C16H13N4O2S+ — CID 2212843

IUPACbenzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate
SMILESN#Cc1cc2c(N)c(C(=O)OCc3ccccc3)sc2[nH+]c1N
InChIInChI=1S/C16H12N4O2S/c17-7-10-6-11-12(18)13(23-15(11)20-14(10)19)16(21)22-8-9-4-2-1-3-5-9/h1-6H,8,18H2,(H2,19,20)/p+1
InChIKeyPIHWVVZCQDRZCI-UHFFFAOYSA-O
MW325.37 g/mol
LogP2.11
Rot. Bonds3

About benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate

benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate (PubChem CID 2212843) has the molecular formula C16H13N4O2S+ and a molecular weight of 325.37 g/mol. Its IUPAC name is benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate
PubChem CID2212843
Molecular FormulaC16H13N4O2S+
Molecular Weight325.37 g/mol
Exact Mass325.08
IUPAC Namebenzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate
SMILESN#Cc1cc2c(N)c(C(=O)OCc3ccccc3)sc2[nH+]c1N
InChIInChI=1S/C16H12N4O2S/c17-7-10-6-11-12(18)13(23-15(11)20-14(10)19)16(21)22-8-9-4-2-1-3-5-9/h1-6H,8,18H2,(H2,19,20)/p+1
InChIKeyPIHWVVZCQDRZCI-UHFFFAOYSA-O
XLogP2.11
TPSA116.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-diamino-2-benzoylthieno[2,3-b]pyridin-7-ium-5-carbonitrile
CID 6937260
3,6-diamino-N-(2-carbamoylphenyl)-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 2067861
N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7211606
3,6-diamino-N-(2-chloro-4-fluorophenyl)-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7236789
benzyl 2-cyano-5-fluorobenzoate
CID 172648964
benzyl 2-cyano-5-methylbenzoate
CID 172648962
benzyl 3-(5-cyanothiophen-2-yl)benzoate
CID 172650997
ethyl 3-amino-4-cyano-5-phenylmethoxythiophene-2-carboxylate
CID 100766934
benzyl 2-cyanoacetate
CID 560818
benzyl 2-(2-cyanophenyl)sulfanylbenzoate
CID 2377363
benzyl benzoate
CID 2345
benzyl 3-cyano-1H-indole-5-carboxylate;hydroxylamine;hydrochloride
CID 158633684

Frequently Asked Questions

What is the IUPAC name of benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate?
The IUPAC name of benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate (CID 2212843) is benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate.
What is the SMILES notation for benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate?
The canonical SMILES for benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate is N#Cc1cc2c(N)c(C(=O)OCc3ccccc3)sc2[nH+]c1N.
What is the InChIKey of benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate?
The InChIKey is PIHWVVZCQDRZCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12N4O2S/c17-7-10-6-11-12(18)13(23-15(11)20-14(10)19)16(21)22-8-9-4-2-1-3-5-9/h1-6H,8,18H2,(H2,19,20)/p+1.
What are the key properties of benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate?
benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate has a molecular weight of 325.37 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxylate is sourced from PubChem (CID 2212843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).