[4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

C20H22N4O4S — CID 143749888

IUPAC[4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNSNc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIInChI=1S/C20H22N4O4S/c1-12-15-6-5-14(27-20(26)24(3)4)11-17(15)28-19(25)16(12)9-13-7-8-22-18(10-13)23-29-21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
InChIKeyRVJOXYVPJNAKTB-UHFFFAOYSA-N
MW414.49 g/mol
LogP3.34
Rot. Bonds6

About [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate

[4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 143749888) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID143749888
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name[4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCNSNc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1
InChIInChI=1S/C20H22N4O4S/c1-12-15-6-5-14(27-20(26)24(3)4)11-17(15)28-19(25)16(12)9-13-7-8-22-18(10-13)23-29-21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23)
InChIKeyRVJOXYVPJNAKTB-UHFFFAOYSA-N
XLogP3.34
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 143749888) is [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is CNSNc1cc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)ccn1.
What is the InChIKey of [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is RVJOXYVPJNAKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-12-15-6-5-14(27-20(26)24(3)4)11-17(15)28-19(25)16(12)9-13-7-8-22-18(10-13)23-29-21-2/h5-8,10-11,21H,9H2,1-4H3,(H,22,23).
What are the key properties of [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 414.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[[2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 143749888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).