1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone

C23H18N4OS — CID 57390124

IUPAC1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESC[C@@H](Nc1ncnc2sc(C(=O)c3cc4ccccc4[nH]3)cc12)c1ccccc1
InChIInChI=1S/C23H18N4OS/c1-14(15-7-3-2-4-8-15)26-22-17-12-20(29-23(17)25-13-24-22)21(28)19-11-16-9-5-6-10-18(16)27-19/h2-14,27H,1H3,(H,24,25,26)/t14-/m1/s1
InChIKeyVSCHWERMNFVTIX-CQSZACIVSA-N
MW398.49 g/mol
LogP5.58
Rot. Bonds5

About 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone

1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 57390124) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Name1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID57390124
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESC[C@@H](Nc1ncnc2sc(C(=O)c3cc4ccccc4[nH]3)cc12)c1ccccc1
InChIInChI=1S/C23H18N4OS/c1-14(15-7-3-2-4-8-15)26-22-17-12-20(29-23(17)25-13-24-22)21(28)19-11-16-9-5-6-10-18(16)27-19/h2-14,27H,1H3,(H,24,25,26)/t14-/m1/s1
InChIKeyVSCHWERMNFVTIX-CQSZACIVSA-N
XLogP5.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone (CID 57390124) is 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone is C[C@@H](Nc1ncnc2sc(C(=O)c3cc4ccccc4[nH]3)cc12)c1ccccc1.
What is the InChIKey of 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is VSCHWERMNFVTIX-CQSZACIVSA-N. The full InChI is InChI=1S/C23H18N4OS/c1-14(15-7-3-2-4-8-15)26-22-17-12-20(29-23(17)25-13-24-22)21(28)19-11-16-9-5-6-10-18(16)27-19/h2-14,27H,1H3,(H,24,25,26)/t14-/m1/s1.
What are the key properties of 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone?
1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 398.49 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-2-yl-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 57390124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).