N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide

C22H22N4O3S2 — CID 73389138

IUPACN-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ncnc3cc(C4=CCN(C(=O)C5CC5)CC4)sc23)cc1
InChIInChI=1S/C22H22N4O3S2/c1-31(28,29)25-17-6-4-15(5-7-17)20-21-18(23-13-24-20)12-19(30-21)14-8-10-26(11-9-14)22(27)16-2-3-16/h4-8,12-13,16,25H,2-3,9-11H2,1H3
InChIKeyXIYJVLKEUNTYOT-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.76
Rot. Bonds5

About N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide

N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide (PubChem CID 73389138) has the molecular formula C22H22N4O3S2 and a molecular weight of 454.58 g/mol. Its IUPAC name is N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide
PubChem CID73389138
Molecular FormulaC22H22N4O3S2
Molecular Weight454.58 g/mol
Exact Mass454.11
IUPAC NameN-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ncnc3cc(C4=CCN(C(=O)C5CC5)CC4)sc23)cc1
InChIInChI=1S/C22H22N4O3S2/c1-31(28,29)25-17-6-4-15(5-7-17)20-21-18(23-13-24-20)12-19(30-21)14-8-10-26(11-9-14)22(27)16-2-3-16/h4-8,12-13,16,25H,2-3,9-11H2,1H3
InChIKeyXIYJVLKEUNTYOT-UHFFFAOYSA-N
XLogP3.76
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide (CID 73389138) is N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ncnc3cc(C4=CCN(C(=O)C5CC5)CC4)sc23)cc1.
What is the InChIKey of N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is XIYJVLKEUNTYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S2/c1-31(28,29)25-17-6-4-15(5-7-17)20-21-18(23-13-24-20)12-19(30-21)14-8-10-26(11-9-14)22(27)16-2-3-16/h4-8,12-13,16,25H,2-3,9-11H2,1H3.
What are the key properties of N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide?
N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 454.58 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[1-(cyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]thieno[3,2-d]pyrimidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 73389138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).