N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

C18H18N6OS2 — CID 55840170

IUPACN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)NCCNc3ncccc3C#N)c2c1C
InChIInChI=1S/C18H18N6OS2/c1-11-12(2)27-18-15(11)17(23-10-24-18)26-9-14(25)20-6-7-22-16-13(8-19)4-3-5-21-16/h3-5,10H,6-7,9H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyAJGCBPWMVDPRCM-UHFFFAOYSA-N
MW398.52 g/mol
LogP2.90
Rot. Bonds7

About N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide

N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (PubChem CID 55840170) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
PubChem CID55840170
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC NameN-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
SMILESCc1sc2ncnc(SCC(=O)NCCNc3ncccc3C#N)c2c1C
InChIInChI=1S/C18H18N6OS2/c1-11-12(2)27-18-15(11)17(23-10-24-18)26-9-14(25)20-6-7-22-16-13(8-19)4-3-5-21-16/h3-5,10H,6-7,9H2,1-2H3,(H,20,25)(H,21,22)
InChIKeyAJGCBPWMVDPRCM-UHFFFAOYSA-N
XLogP2.90
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[2-(methylamino)ethyl]acetamide;hydrochloride
CID 119503357
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2390487
N-(3-chloro-4-cyanophenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 26683051
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 1412618
N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 2102235
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(2-fluorophenyl)methyl]acetamide
CID 40600154
N-(2,6-dimethylphenyl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 1144552
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(2-methylphenyl)acetamide
CID 711233
N'-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-2-phenylacetohydrazide
CID 1142938
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2377719
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(1-phenylethyl)acetamide
CID 4131791
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 4875922

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The IUPAC name of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide (CID 55840170) is N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is Cc1sc2ncnc(SCC(=O)NCCNc3ncccc3C#N)c2c1C.
What is the InChIKey of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
The InChIKey is AJGCBPWMVDPRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-11-12(2)27-18-15(11)17(23-10-24-18)26-9-14(25)20-6-7-22-16-13(8-19)4-3-5-21-16/h3-5,10H,6-7,9H2,1-2H3,(H,20,25)(H,21,22).
What are the key properties of N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide?
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide has a molecular weight of 398.52 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide is sourced from PubChem (CID 55840170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).