N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide

C19H22N5OS+ — CID 7211606

IUPACN-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
SMILESN#Cc1cc2c(N)c(C(=O)NC34CC5CC(CC(C5)C3)C4)sc2[nH+]c1N
InChIInChI=1S/C19H21N5OS/c20-8-12-4-13-14(21)15(26-18(13)23-16(12)22)17(25)24-19-5-9-1-10(6-19)3-11(2-9)7-19/h4,9-11H,1-3,5-7,21H2,(H2,22,23)(H,24,25)/p+1
InChIKeyTUSPXXHTUISRLJ-UHFFFAOYSA-O
MW368.49 g/mol
LogP2.45
Rot. Bonds2

About N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide

N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide (PubChem CID 7211606) has the molecular formula C19H22N5OS+ and a molecular weight of 368.49 g/mol. Its IUPAC name is N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
PubChem CID7211606
Molecular FormulaC19H22N5OS+
Molecular Weight368.49 g/mol
Exact Mass368.15
IUPAC NameN-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
SMILESN#Cc1cc2c(N)c(C(=O)NC34CC5CC(CC(C5)C3)C4)sc2[nH+]c1N
InChIInChI=1S/C19H21N5OS/c20-8-12-4-13-14(21)15(26-18(13)23-16(12)22)17(25)24-19-5-9-1-10(6-19)3-11(2-9)7-19/h4,9-11H,1-3,5-7,21H2,(H2,22,23)(H,24,25)/p+1
InChIKeyTUSPXXHTUISRLJ-UHFFFAOYSA-O
XLogP2.45
TPSA119.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide?
The IUPAC name of N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide (CID 7211606) is N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide is N#Cc1cc2c(N)c(C(=O)NC34CC5CC(CC(C5)C3)C4)sc2[nH+]c1N.
What is the InChIKey of N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide?
The InChIKey is TUSPXXHTUISRLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21N5OS/c20-8-12-4-13-14(21)15(26-18(13)23-16(12)22)17(25)24-19-5-9-1-10(6-19)3-11(2-9)7-19/h4,9-11H,1-3,5-7,21H2,(H2,22,23)(H,24,25)/p+1.
What are the key properties of N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide?
N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide has a molecular weight of 368.49 g/mol, XLogP of 2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3,6-diamino-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide is sourced from PubChem (CID 7211606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).