(4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide

C15H15N3O2S — CID 57452053

IUPAC(4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide
SMILESN[C@H]1CCOc2cc(C(=O)NSc3ccncc3)ccc21
InChIInChI=1S/C15H15N3O2S/c16-13-5-8-20-14-9-10(1-2-12(13)14)15(19)18-21-11-3-6-17-7-4-11/h1-4,6-7,9,13H,5,8,16H2,(H,18,19)/t13-/m0/s1
InChIKeyGXUBFKRCPAGPOA-ZDUSSCGKSA-N
MW301.37 g/mol
LogP2.30
Rot. Bonds3

About (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide

(4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide (PubChem CID 57452053) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide.

Molecular Properties

Compound Name(4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide
PubChem CID57452053
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name(4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide
SMILESN[C@H]1CCOc2cc(C(=O)NSc3ccncc3)ccc21
InChIInChI=1S/C15H15N3O2S/c16-13-5-8-20-14-9-10(1-2-12(13)14)15(19)18-21-11-3-6-17-7-4-11/h1-4,6-7,9,13H,5,8,16H2,(H,18,19)/t13-/m0/s1
InChIKeyGXUBFKRCPAGPOA-ZDUSSCGKSA-N
XLogP2.30
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide?
The IUPAC name of (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide (CID 57452053) is (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide.
What is the SMILES notation for (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide?
The canonical SMILES for (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide is N[C@H]1CCOc2cc(C(=O)NSc3ccncc3)ccc21.
What is the InChIKey of (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide?
The InChIKey is GXUBFKRCPAGPOA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-13-5-8-20-14-9-10(1-2-12(13)14)15(19)18-21-11-3-6-17-7-4-11/h1-4,6-7,9,13H,5,8,16H2,(H,18,19)/t13-/m0/s1.
What are the key properties of (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide?
(4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide has a molecular weight of 301.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide is sourced from PubChem (CID 57452053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).