N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide

C23H21N5O2S2 — CID 25159593

IUPACN-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cc3ncnc(NCCc4c[nH]c5ccccc45)c3s2)c1
InChIInChI=1S/C23H21N5O2S2/c1-32(29,30)28-17-6-4-5-15(11-17)21-12-20-22(31-21)23(27-14-26-20)24-10-9-16-13-25-19-8-3-2-7-18(16)19/h2-8,11-14,25,28H,9-10H2,1H3,(H,24,26,27)
InChIKeyHOGUQVGNEYFNAM-UHFFFAOYSA-N
MW463.59 g/mol
LogP4.87
Rot. Bonds7

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

N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide (PubChem CID 25159593) has the molecular formula C23H21N5O2S2 and a molecular weight of 463.59 g/mol. Its IUPAC name is N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide
PubChem CID25159593
Molecular FormulaC23H21N5O2S2
Molecular Weight463.59 g/mol
Exact Mass463.11
IUPAC NameN-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2cc3ncnc(NCCc4c[nH]c5ccccc45)c3s2)c1
InChIInChI=1S/C23H21N5O2S2/c1-32(29,30)28-17-6-4-5-15(11-17)21-12-20-22(31-21)23(27-14-26-20)24-10-9-16-13-25-19-8-3-2-7-18(16)19/h2-8,11-14,25,28H,9-10H2,1H3,(H,24,26,27)
InChIKeyHOGUQVGNEYFNAM-UHFFFAOYSA-N
XLogP4.87
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide (CID 25159593) is N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2cc3ncnc(NCCc4c[nH]c5ccccc45)c3s2)c1.
What is the InChIKey of N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
The InChIKey is HOGUQVGNEYFNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S2/c1-32(29,30)28-17-6-4-5-15(11-17)21-12-20-22(31-21)23(27-14-26-20)24-10-9-16-13-25-19-8-3-2-7-18(16)19/h2-8,11-14,25,28H,9-10H2,1H3,(H,24,26,27).
What are the key properties of N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide?
N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide has a molecular weight of 463.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[2-(1H-indol-3-yl)ethylamino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 25159593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).