N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide

C18H16N2O2S — CID 768407

IUPACN-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide
SMILESCC(=O)Nc1c(NCc2ccccc2)c2ccccc2sc1=O
InChIInChI=1S/C18H16N2O2S/c1-12(21)20-17-16(19-11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)23-18(17)22/h2-10,19H,11H2,1H3,(H,20,21)
InChIKeyAVBRGTGKDWFYOL-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.83
Rot. Bonds4

About N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide

N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide (PubChem CID 768407) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide
PubChem CID768407
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC NameN-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide
SMILESCC(=O)Nc1c(NCc2ccccc2)c2ccccc2sc1=O
InChIInChI=1S/C18H16N2O2S/c1-12(21)20-17-16(19-11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)23-18(17)22/h2-10,19H,11H2,1H3,(H,20,21)
InChIKeyAVBRGTGKDWFYOL-UHFFFAOYSA-N
XLogP3.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide?
The IUPAC name of N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide (CID 768407) is N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide.
What is the SMILES notation for N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide?
The canonical SMILES for N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide is CC(=O)Nc1c(NCc2ccccc2)c2ccccc2sc1=O.
What is the InChIKey of N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide?
The InChIKey is AVBRGTGKDWFYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-12(21)20-17-16(19-11-13-7-3-2-4-8-13)14-9-5-6-10-15(14)23-18(17)22/h2-10,19H,11H2,1H3,(H,20,21).
What are the key properties of N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide?
N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide has a molecular weight of 324.41 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-2-oxothiochromen-3-yl]acetamide is sourced from PubChem (CID 768407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).