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

C16H13ClN5OS+ — CID 7395729

IUPAC3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
SMILESN#Cc1cc2c(N)c(C(=O)NCc3ccccc3Cl)sc2[nH+]c1N
InChIInChI=1S/C16H12ClN5OS/c17-11-4-2-1-3-8(11)7-21-15(23)13-12(19)10-5-9(6-18)14(20)22-16(10)24-13/h1-5H,7,19H2,(H2,20,22)(H,21,23)/p+1
InChIKeyHPKRHIBXUSDVEP-UHFFFAOYSA-O
MW358.83 g/mol
LogP2.33
Rot. Bonds3

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

3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide (PubChem CID 7395729) has the molecular formula C16H13ClN5OS+ and a molecular weight of 358.83 g/mol. Its IUPAC name is 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
PubChem CID7395729
Molecular FormulaC16H13ClN5OS+
Molecular Weight358.83 g/mol
Exact Mass358.05
IUPAC Name3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
SMILESN#Cc1cc2c(N)c(C(=O)NCc3ccccc3Cl)sc2[nH+]c1N
InChIInChI=1S/C16H12ClN5OS/c17-11-4-2-1-3-8(11)7-21-15(23)13-12(19)10-5-9(6-18)14(20)22-16(10)24-13/h1-5H,7,19H2,(H2,20,22)(H,21,23)/p+1
InChIKeyHPKRHIBXUSDVEP-UHFFFAOYSA-O
XLogP2.33
TPSA119.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-diamino-N-(2-chloro-4-fluorophenyl)-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide
CID 7236789
(2S)-2-(6-amino-3,5-dicyanopyridin-1-ium-2-yl)sulfanyl-N-[(2-chlorophenyl)methyl]propanamide
CID 8940836
3-amino-N-[(2-chlorophenyl)methyl]-6-ethyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 3790892
1-N-[(2-chlorophenyl)methyl]-4-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109047331
4-amino-3-N-[(2-chlorophenyl)methyl]-5-N-[(2-fluorophenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 53331410
N-[(2-chlorophenyl)methyl]-3,5-dimethoxybenzamide
CID 881091
ethyl 3-[(2-chlorophenyl)methylamino]-3-oxopropanoate
CID 23404876
2,5-dichloro-N-[(2-chlorophenyl)methyl]thiophene-3-carboxamide
CID 17422374
N-[(2-chlorophenyl)methyl]-4-(cyanomethyl)benzamide
CID 82178844
3-amino-4-(bromomethyl)-N-[(2-cyanophenyl)methyl]thiophene-2-carboxamide
CID 123272996
N-[(2-chlorophenyl)methyl]-3-methoxybenzamide
CID 790117
N-[(2-chlorophenyl)methyl]-4-fluoro-3-methoxy-1-benzothiophene-2-carboxamide
CID 50845820

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide?
The IUPAC name of 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide (CID 7395729) is 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide.
What is the SMILES notation for 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide?
The canonical SMILES for 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide is N#Cc1cc2c(N)c(C(=O)NCc3ccccc3Cl)sc2[nH+]c1N.
What is the InChIKey of 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide?
The InChIKey is HPKRHIBXUSDVEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12ClN5OS/c17-11-4-2-1-3-8(11)7-21-15(23)13-12(19)10-5-9(6-18)14(20)22-16(10)24-13/h1-5H,7,19H2,(H2,20,22)(H,21,23)/p+1.
What are the key properties of 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide?
3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide has a molecular weight of 358.83 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-N-[(2-chlorophenyl)methyl]-5-cyanothieno[2,3-b]pyridin-7-ium-2-carboxamide is sourced from PubChem (CID 7395729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).