3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide

C19H17N6OS+ — CID 7353136

IUPAC3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide
SMILESN#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH+]c1N
InChIInChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26)/p+1
InChIKeyXYPBUYGIBVMVEB-UHFFFAOYSA-O
MW377.45 g/mol
LogP2.21
Rot. Bonds4

About 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide

3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide (PubChem CID 7353136) has the molecular formula C19H17N6OS+ and a molecular weight of 377.45 g/mol. Its IUPAC name is 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide
PubChem CID7353136
Molecular FormulaC19H17N6OS+
Molecular Weight377.45 g/mol
Exact Mass377.12
IUPAC Name3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide
SMILESN#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH+]c1N
InChIInChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26)/p+1
InChIKeyXYPBUYGIBVMVEB-UHFFFAOYSA-O
XLogP2.21
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
3-(cyanomethyl)-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 82179549
3-amino-N-[2-(1H-indol-3-yl)ethyl]-6-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23772106
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 9120119
4-amino-N-[2-(1H-indol-3-yl)ethyl]-5-methylthiophene-2-carboxamide
CID 61117378
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 27645794
3-(2-cyanophenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-ynamide
CID 68945617
3-amino-N-[2-(1H-indol-3-yl)ethyl]-4-(4-methoxyphenyl)-6-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 23970143
1-(cyanomethyl)-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108864863
1-N-[2-(1H-indol-3-yl)ethyl]-4-N-prop-2-enylbenzene-1,4-dicarboxamide
CID 109043503
3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 51210971

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide?
The IUPAC name of 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide (CID 7353136) is 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide.
What is the SMILES notation for 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide?
The canonical SMILES for 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide is N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2[nH+]c1N.
What is the InChIKey of 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide?
The InChIKey is XYPBUYGIBVMVEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N6OS/c20-8-11-7-13-15(21)16(27-19(13)25-17(11)22)18(26)23-6-5-10-9-24-14-4-2-1-3-12(10)14/h1-4,7,9,24H,5-6,21H2,(H2,22,25)(H,23,26)/p+1.
What are the key properties of 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide?
3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-cyano-N-[2-(1H-indol-3-yl)ethyl]thieno[2,3-b]pyridin-7-ium-2-carboxamide is sourced from PubChem (CID 7353136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).