ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate

C19H20N4O3S2 — CID 143490610

IUPACethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccs3)c(C)n2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-4-26-19(24)23-28(3,25)15-9-7-14(8-10-15)22-18-20-12-16(13(2)21-18)17-6-5-11-27-17/h5-12H,4H2,1-3H3,(H,20,21,22)
InChIKeyLDEITSPSLAXVHI-UHFFFAOYSA-N
MW416.53 g/mol
LogP4.87
Rot. Bonds5

About ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate

ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate (PubChem CID 143490610) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate
PubChem CID143490610
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Nameethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccs3)c(C)n2)cc1
InChIInChI=1S/C19H20N4O3S2/c1-4-26-19(24)23-28(3,25)15-9-7-14(8-10-15)22-18-20-12-16(13(2)21-18)17-6-5-11-27-17/h5-12H,4H2,1-3H3,(H,20,21,22)
InChIKeyLDEITSPSLAXVHI-UHFFFAOYSA-N
XLogP4.87
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate (CID 143490610) is ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(Nc2ncc(-c3cccs3)c(C)n2)cc1.
What is the InChIKey of ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is LDEITSPSLAXVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-4-26-19(24)23-28(3,25)15-9-7-14(8-10-15)22-18-20-12-16(13(2)21-18)17-6-5-11-27-17/h5-12H,4H2,1-3H3,(H,20,21,22).
What are the key properties of ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate?
ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 416.53 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[methyl-[4-[(4-methyl-5-thiophen-2-ylpyrimidin-2-yl)amino]phenyl]-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 143490610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).