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

C19H22N4O2S2 — CID 164625843

IUPACN-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(NC4CCCCC4)nc23)c1
InChIInChI=1S/C19H22N4O2S2/c1-27(24,25)23-15-9-5-6-13(10-15)16-12-26-17-11-20-19(22-18(16)17)21-14-7-3-2-4-8-14/h5-6,9-12,14,23H,2-4,7-8H2,1H3,(H,20,21,22)
InChIKeyJNKQFALRHYMDLC-UHFFFAOYSA-N
MW402.55 g/mol
LogP4.47
Rot. Bonds5

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

N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (PubChem CID 164625843) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
PubChem CID164625843
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC NameN-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2csc3cnc(NC4CCCCC4)nc23)c1
InChIInChI=1S/C19H22N4O2S2/c1-27(24,25)23-15-9-5-6-13(10-15)16-12-26-17-11-20-19(22-18(16)17)21-14-7-3-2-4-8-14/h5-6,9-12,14,23H,2-4,7-8H2,1H3,(H,20,21,22)
InChIKeyJNKQFALRHYMDLC-UHFFFAOYSA-N
XLogP4.47
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide (CID 164625843) is N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2csc3cnc(NC4CCCCC4)nc23)c1.
What is the InChIKey of N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
The InChIKey is JNKQFALRHYMDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-27(24,25)23-15-9-5-6-13(10-15)16-12-26-17-11-20-19(22-18(16)17)21-14-7-3-2-4-8-14/h5-6,9-12,14,23H,2-4,7-8H2,1H3,(H,20,21,22).
What are the key properties of N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide?
N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide has a molecular weight of 402.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(cyclohexylamino)thieno[3,2-d]pyrimidin-7-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 164625843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).