N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

C23H24N4O5S2 — CID 164629146

IUPACN-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncc3scc(-c4cccc(N(C)S(C)(=O)=O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C23H24N4O5S2/c1-27(34(5,28)29)16-8-6-7-14(9-16)17-13-33-20-12-24-23(26-21(17)20)25-15-10-18(30-2)22(32-4)19(11-15)31-3/h6-13H,1-5H3,(H,24,25,26)
InChIKeyHCGITTWACNVAMO-UHFFFAOYSA-N
MW500.60 g/mol
LogP4.52
Rot. Bonds8

About N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide

N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 164629146) has the molecular formula C23H24N4O5S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID164629146
Molecular FormulaC23H24N4O5S2
Molecular Weight500.60 g/mol
Exact Mass500.12
IUPAC NameN-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncc3scc(-c4cccc(N(C)S(C)(=O)=O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C23H24N4O5S2/c1-27(34(5,28)29)16-8-6-7-14(9-16)17-13-33-20-12-24-23(26-21(17)20)25-15-10-18(30-2)22(32-4)19(11-15)31-3/h6-13H,1-5H3,(H,24,25,26)
InChIKeyHCGITTWACNVAMO-UHFFFAOYSA-N
XLogP4.52
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 164629146) is N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is COc1cc(Nc2ncc3scc(-c4cccc(N(C)S(C)(=O)=O)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is HCGITTWACNVAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S2/c1-27(34(5,28)29)16-8-6-7-14(9-16)17-13-33-20-12-24-23(26-21(17)20)25-15-10-18(30-2)22(32-4)19(11-15)31-3/h6-13H,1-5H3,(H,24,25,26).
What are the key properties of N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 500.60 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 164629146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).