1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

C23H19N5OS — CID 73053033

IUPAC1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2ccsc2n1
InChIInChI=1S/C23H19N5OS/c1-14-12-18-16(20(24)29)8-5-9-19(18)28(14)23-26-21(17-10-11-30-22(17)27-23)25-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyPPTKQGBSLFKPBD-UHFFFAOYSA-N
MW413.51 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide

1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide (PubChem CID 73053033) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
PubChem CID73053033
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide
SMILESCc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2ccsc2n1
InChIInChI=1S/C23H19N5OS/c1-14-12-18-16(20(24)29)8-5-9-19(18)28(14)23-26-21(17-10-11-30-22(17)27-23)25-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H2,24,29)(H,25,26,27)
InChIKeyPPTKQGBSLFKPBD-UHFFFAOYSA-N
XLogP4.65
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The IUPAC name of 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide (CID 73053033) is 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide.
What is the SMILES notation for 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The canonical SMILES for 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide is Cc1cc2c(C(N)=O)cccc2n1-c1nc(NCc2ccccc2)c2ccsc2n1.
What is the InChIKey of 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
The InChIKey is PPTKQGBSLFKPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-14-12-18-16(20(24)29)8-5-9-19(18)28(14)23-26-21(17-10-11-30-22(17)27-23)25-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H2,24,29)(H,25,26,27).
What are the key properties of 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide?
1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide has a molecular weight of 413.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzylamino)thieno[2,3-d]pyrimidin-2-yl]-2-methylindole-4-carboxamide is sourced from PubChem (CID 73053033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).