N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide

C11H11NO3S — CID 121220753

IUPACN-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide
SMILESCOc1ccc2c(c1)SC(=O)CC2NC=O
InChIInChI=1S/C11H11NO3S/c1-15-7-2-3-8-9(12-6-13)5-11(14)16-10(8)4-7/h2-4,6,9H,5H2,1H3,(H,12,13)
InChIKeyILJVPOFBXQTMHF-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.50
Rot. Bonds3

About N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide

N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide (PubChem CID 121220753) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide.

Molecular Properties

Compound NameN-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide
PubChem CID121220753
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC NameN-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide
SMILESCOc1ccc2c(c1)SC(=O)CC2NC=O
InChIInChI=1S/C11H11NO3S/c1-15-7-2-3-8-9(12-6-13)5-11(14)16-10(8)4-7/h2-4,6,9H,5H2,1H3,(H,12,13)
InChIKeyILJVPOFBXQTMHF-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-1-benzothiophene-2,3-dione
CID 3440848
7-methoxy-3,4-dihydro-1,4-benzothiazin-2-one
CID 115095138
N-ethyl-8-methoxy-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
CID 102972118
5-(2,4-dimethoxyphenyl)-2-(hydroxymethylidene)cyclohexane-1,3-dione
CID 146459311
13-hydroxy-4-methoxytricyclo[6.3.3.02,7]tetradeca-2(7),3,5-trien-10-one
CID 146286807
6-methoxy-3,4-dihydro-2H-thiochromene-4-carbaldehyde
CID 83909235
N-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzoxepin-6-yl)formamide
CID 620331
(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
2,8-dimethoxythianthrene
CID 71400378
2-methoxy-6H-benzo[b][1]benzothiepin-5-one
CID 13154001
(3S)-3-(4-methoxy-2-methylphenyl)-1-methylpyrrolidine-2,5-dione
CID 101365658
2-(6-methoxy-3-oxo-1,2-dihydroinden-1-yl)acetaldehyde
CID 23587254

Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide?
The IUPAC name of N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide (CID 121220753) is N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide.
What is the SMILES notation for N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide?
The canonical SMILES for N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide is COc1ccc2c(c1)SC(=O)CC2NC=O.
What is the InChIKey of N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide?
The InChIKey is ILJVPOFBXQTMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-15-7-2-3-8-9(12-6-13)5-11(14)16-10(8)4-7/h2-4,6,9H,5H2,1H3,(H,12,13).
What are the key properties of N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide?
N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide has a molecular weight of 237.28 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-2-oxo-3,4-dihydrothiochromen-4-yl)formamide is sourced from PubChem (CID 121220753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).