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

C22H22N4O5S2 — CID 90466264

IUPACN-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O5S2/c1-29-17-9-15(10-18(30-2)21(17)31-3)24-22-23-11-19-20(25-22)16(12-32-19)13-6-5-7-14(8-13)26-33(4,27)28/h5-12,26H,1-4H3,(H,23,24,25)
InChIKeyWIMMIQQDVUHPDO-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.50
Rot. Bonds8

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

N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 90466264) has the molecular formula C22H22N4O5S2 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID90466264
Molecular FormulaC22H22N4O5S2
Molecular Weight486.58 g/mol
Exact Mass486.10
IUPAC NameN-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCOc1cc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H22N4O5S2/c1-29-17-9-15(10-18(30-2)21(17)31-3)24-22-23-11-19-20(25-22)16(12-32-19)13-6-5-7-14(8-13)26-33(4,27)28/h5-12,26H,1-4H3,(H,23,24,25)
InChIKeyWIMMIQQDVUHPDO-UHFFFAOYSA-N
XLogP4.50
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 90466264) is N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is COc1cc(Nc2ncc3scc(-c4cccc(NS(C)(=O)=O)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is WIMMIQQDVUHPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S2/c1-29-17-9-15(10-18(30-2)21(17)31-3)24-22-23-11-19-20(25-22)16(12-32-19)13-6-5-7-14(8-13)26-33(4,27)28/h5-12,26H,1-4H3,(H,23,24,25).
What are the key properties of N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 486.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 90466264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).