N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide

C17H14N4O2S2 — CID 70812942

IUPACN-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C17H14N4O2S2/c1-25(22,23)21-12-5-2-10(3-6-12)11-4-7-13-14(8-11)24-16-15(13)19-9-20-17(16)18/h2-9,21H,1H3,(H2,18,19,20)
InChIKeyUKIGYIOLELFRSV-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.47
Rot. Bonds3

About N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide

N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide (PubChem CID 70812942) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide
PubChem CID70812942
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC NameN-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C17H14N4O2S2/c1-25(22,23)21-12-5-2-10(3-6-12)11-4-7-13-14(8-11)24-16-15(13)19-9-20-17(16)18/h2-9,21H,1H3,(H2,18,19,20)
InChIKeyUKIGYIOLELFRSV-UHFFFAOYSA-N
XLogP3.47
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide (CID 70812942) is N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1.
What is the InChIKey of N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide?
The InChIKey is UKIGYIOLELFRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-25(22,23)21-12-5-2-10(3-6-12)11-4-7-13-14(8-11)24-16-15(13)19-9-20-17(16)18/h2-9,21H,1H3,(H2,18,19,20).
What are the key properties of N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide?
N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide has a molecular weight of 370.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-[1]benzothiolo[3,2-d]pyrimidin-7-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 70812942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).