(4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide

C16H17N3O2S — CID 57452059

IUPAC(4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide
SMILESCc1c(C(=O)NSc2ccncc2)ccc2c1OCC[C@H]2N
InChIInChI=1S/C16H17N3O2S/c1-10-12(2-3-13-14(17)6-9-21-15(10)13)16(20)19-22-11-4-7-18-8-5-11/h2-5,7-8,14H,6,9,17H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyJCLITBKWXVHSAU-CQSZACIVSA-N
MW315.40 g/mol
LogP2.61
Rot. Bonds3

About (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide

(4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide (PubChem CID 57452059) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide.

Molecular Properties

Compound Name(4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide
PubChem CID57452059
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide
SMILESCc1c(C(=O)NSc2ccncc2)ccc2c1OCC[C@H]2N
InChIInChI=1S/C16H17N3O2S/c1-10-12(2-3-13-14(17)6-9-21-15(10)13)16(20)19-22-11-4-7-18-8-5-11/h2-5,7-8,14H,6,9,17H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyJCLITBKWXVHSAU-CQSZACIVSA-N
XLogP2.61
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.61
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 (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide?
The IUPAC name of (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide (CID 57452059) is (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide.
What is the SMILES notation for (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide?
The canonical SMILES for (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide is Cc1c(C(=O)NSc2ccncc2)ccc2c1OCC[C@H]2N.
What is the InChIKey of (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide?
The InChIKey is JCLITBKWXVHSAU-CQSZACIVSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-10-12(2-3-13-14(17)6-9-21-15(10)13)16(20)19-22-11-4-7-18-8-5-11/h2-5,7-8,14H,6,9,17H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide?
(4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-8-methyl-N-pyridin-4-ylsulfanyl-3,4-dihydro-2H-chromene-7-carboxamide is sourced from PubChem (CID 57452059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).