2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide

C14H20ClN3OS — CID 154869543

IUPAC2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide
SMILESCN(C)CCN(C)C(=O)c1cc2c(nc1Cl)CCSC2
InChIInChI=1S/C14H20ClN3OS/c1-17(2)5-6-18(3)14(19)11-8-10-9-20-7-4-12(10)16-13(11)15/h8H,4-7,9H2,1-3H3
InChIKeyCGYORFJPGNERIG-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.16
Rot. Bonds4

About 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide

2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide (PubChem CID 154869543) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide
PubChem CID154869543
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC Name2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide
SMILESCN(C)CCN(C)C(=O)c1cc2c(nc1Cl)CCSC2
InChIInChI=1S/C14H20ClN3OS/c1-17(2)5-6-18(3)14(19)11-8-10-9-20-7-4-12(10)16-13(11)15/h8H,4-7,9H2,1-3H3
InChIKeyCGYORFJPGNERIG-UHFFFAOYSA-N
XLogP2.16
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide (CID 154869543) is 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide is CN(C)CCN(C)C(=O)c1cc2c(nc1Cl)CCSC2.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide?
The InChIKey is CGYORFJPGNERIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-17(2)5-6-18(3)14(19)11-8-10-9-20-7-4-12(10)16-13(11)15/h8H,4-7,9H2,1-3H3.
What are the key properties of 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide?
2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide has a molecular weight of 313.85 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(dimethylamino)ethyl]-N-methyl-7,8-dihydro-5H-thiopyrano[4,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 154869543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).