methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate

C16H21N5O3S2 — CID 166306700

IUPACmethyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3ncc(N=S(C)(C)=O)cn3)CC2)s1
InChIInChI=1S/C16H21N5O3S2/c1-24-15(22)13-4-5-14(25-13)20-6-8-21(9-7-20)16-17-10-12(11-18-16)19-26(2,3)23/h4-5,10-11H,6-9H2,1-3H3
InChIKeyVOVYOGMZEYDPBO-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.01
Rot. Bonds4

About methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate

methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate (PubChem CID 166306700) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate
PubChem CID166306700
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC Namemethyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(c3ncc(N=S(C)(C)=O)cn3)CC2)s1
InChIInChI=1S/C16H21N5O3S2/c1-24-15(22)13-4-5-14(25-13)20-6-8-21(9-7-20)16-17-10-12(11-18-16)19-26(2,3)23/h4-5,10-11H,6-9H2,1-3H3
InChIKeyVOVYOGMZEYDPBO-UHFFFAOYSA-N
XLogP2.01
TPSA87.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate (CID 166306700) is methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate is COC(=O)c1ccc(N2CCN(c3ncc(N=S(C)(C)=O)cn3)CC2)s1.
What is the InChIKey of methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate?
The InChIKey is VOVYOGMZEYDPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c1-24-15(22)13-4-5-14(25-13)20-6-8-21(9-7-20)16-17-10-12(11-18-16)19-26(2,3)23/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate?
methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate has a molecular weight of 395.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]pyrimidin-2-yl]piperazin-1-yl]thiophene-2-carboxylate is sourced from PubChem (CID 166306700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).