N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide

C20H27F2N5O2S3 — CID 149054640

IUPACN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide
SMILESCC=S(CC)N1CCN(S(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1
InChIInChI=1S/C20H27F2N5O2S3/c1-4-31(5-2)26-9-11-27(12-10-26)32(28)25-17-13-18(29-3)24-20(23-17)30-14-15-7-6-8-16(21)19(15)22/h4,6-8,13H,5,9-12,14H2,1-3H3,(H,23,24,25)
InChIKeyMGMDJJVUYSZHQK-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.69
Rot. Bonds9

About N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide

N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide (PubChem CID 149054640) has the molecular formula C20H27F2N5O2S3 and a molecular weight of 503.67 g/mol. Its IUPAC name is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide.

Molecular Properties

Compound NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide
PubChem CID149054640
Molecular FormulaC20H27F2N5O2S3
Molecular Weight503.67 g/mol
Exact Mass503.13
IUPAC NameN-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide
SMILESCC=S(CC)N1CCN(S(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1
InChIInChI=1S/C20H27F2N5O2S3/c1-4-31(5-2)26-9-11-27(12-10-26)32(28)25-17-13-18(29-3)24-20(23-17)30-14-15-7-6-8-16(21)19(15)22/h4,6-8,13H,5,9-12,14H2,1-3H3,(H,23,24,25)
InChIKeyMGMDJJVUYSZHQK-UHFFFAOYSA-N
XLogP3.69
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide?
The IUPAC name of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide (CID 149054640) is N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide.
What is the SMILES notation for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide?
The canonical SMILES for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide is CC=S(CC)N1CCN(S(=O)Nc2cc(OC)nc(SCc3cccc(F)c3F)n2)CC1.
What is the InChIKey of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide?
The InChIKey is MGMDJJVUYSZHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O2S3/c1-4-31(5-2)26-9-11-27(12-10-26)32(28)25-17-13-18(29-3)24-20(23-17)30-14-15-7-6-8-16(21)19(15)22/h4,6-8,13H,5,9-12,14H2,1-3H3,(H,23,24,25).
What are the key properties of N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide?
N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide has a molecular weight of 503.67 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,3-difluorophenyl)methylsulfanyl]-6-methoxypyrimidin-4-yl]-4-[ethyl(ethylidene)-λ4-sulfanyl]piperazine-1-sulfinamide is sourced from PubChem (CID 149054640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).