5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C25H23N3O4S — CID 40942518

IUPAC5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5C[C@@H]4C)c(=O)c23)cc1OC
InChIInChI=1S/C25H23N3O4S/c1-15-10-17-6-4-5-7-19(17)28(15)22(29)12-27-14-26-24-23(25(27)30)18(13-33-24)16-8-9-20(31-2)21(11-16)32-3/h4-9,11,13-15H,10,12H2,1-3H3/t15-/m0/s1
InChIKeyLAGHVFYROOOCMI-HNNXBMFYSA-N
MW461.54 g/mol
LogP4.12
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 40942518) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID40942518
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5C[C@@H]4C)c(=O)c23)cc1OC
InChIInChI=1S/C25H23N3O4S/c1-15-10-17-6-4-5-7-19(17)28(15)22(29)12-27-14-26-24-23(25(27)30)18(13-33-24)16-8-9-20(31-2)21(11-16)32-3/h4-9,11,13-15H,10,12H2,1-3H3/t15-/m0/s1
InChIKeyLAGHVFYROOOCMI-HNNXBMFYSA-N
XLogP4.12
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-(5-methylthiophen-2-yl)thieno[2,3-d]pyrimidin-4-one
CID 40898682
5-(3,4-dimethylphenyl)-3-[2-[(4R)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 92839658
6,7-dimethoxy-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]quinazolin-4-one
CID 25372380
3-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40805054
N-(4-anilinophenyl)-2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 110659856
6-methyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2532904
6-methyl-3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 2532899
11-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 8004582
3-[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8001944
2-[5-(3,4-dimethoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 40883355
6-ethyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 8003928
6-methyl-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]quinazolin-4-one
CID 51951439

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 40942518) is 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is COc1ccc(-c2csc3ncn(CC(=O)N4c5ccccc5C[C@@H]4C)c(=O)c23)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is LAGHVFYROOOCMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-15-10-17-6-4-5-7-19(17)28(15)22(29)12-27-14-26-24-23(25(27)30)18(13-33-24)16-8-9-20(31-2)21(11-16)32-3/h4-9,11,13-15H,10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 461.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-3-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 40942518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).