ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

C25H27N5O2S2 — CID 143208094

IUPACethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCC.CS(=O)(=O)c1ccc2nc(Cc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C23H21N5O2S2.C2H6/c1-32(29,30)17-6-7-18-20(13-17)28-21(27-18)12-16-4-2-15(3-5-16)8-10-24-23-22-19(9-11-31-22)25-14-26-23;1-2/h2-7,9,11,13-14H,8,10,12H2,1H3,(H,27,28)(H,24,25,26);1-2H3
InChIKeyRTBAHHQFZAXNHM-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.24
Rot. Bonds7

About ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine

ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 143208094) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Nameethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID143208094
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Nameethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
SMILESCC.CS(=O)(=O)c1ccc2nc(Cc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1
InChIInChI=1S/C23H21N5O2S2.C2H6/c1-32(29,30)17-6-7-18-20(13-17)28-21(27-18)12-16-4-2-15(3-5-16)8-10-24-23-22-19(9-11-31-22)25-14-26-23;1-2/h2-7,9,11,13-14H,8,10,12H2,1H3,(H,27,28)(H,24,25,26);1-2H3
InChIKeyRTBAHHQFZAXNHM-UHFFFAOYSA-N
XLogP5.24
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine (CID 143208094) is ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is CC.CS(=O)(=O)c1ccc2nc(Cc3ccc(CCNc4ncnc5ccsc45)cc3)[nH]c2c1.
What is the InChIKey of ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is RTBAHHQFZAXNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2.C2H6/c1-32(29,30)17-6-7-18-20(13-17)28-21(27-18)12-16-4-2-15(3-5-16)8-10-24-23-22-19(9-11-31-22)25-14-26-23;1-2/h2-7,9,11,13-14H,8,10,12H2,1H3,(H,27,28)(H,24,25,26);1-2H3.
What are the key properties of ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine?
ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 493.66 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[4-[(6-methylsulfonyl-1H-benzimidazol-2-yl)methyl]phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 143208094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).