1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one

C22H25N3O3S — CID 157401315

IUPAC1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one
SMILESCOc1ccc(-c2scc3c(N4CC[C@@H](CC(C)=O)C4)nc(C)nc23)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-13(26)9-15-7-8-25(11-15)22-17-12-29-21(20(17)23-14(2)24-22)16-5-6-18(27-3)19(10-16)28-4/h5-6,10,12,15H,7-9,11H2,1-4H3/t15-/m0/s1
InChIKeyBNEVAWFZOVYQLK-HNNXBMFYSA-N
MW411.53 g/mol
LogP4.49
Rot. Bonds6

About 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one

1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one (PubChem CID 157401315) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one
PubChem CID157401315
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one
SMILESCOc1ccc(-c2scc3c(N4CC[C@@H](CC(C)=O)C4)nc(C)nc23)cc1OC
InChIInChI=1S/C22H25N3O3S/c1-13(26)9-15-7-8-25(11-15)22-17-12-29-21(20(17)23-14(2)24-22)16-5-6-18(27-3)19(10-16)28-4/h5-6,10,12,15H,7-9,11H2,1-4H3/t15-/m0/s1
InChIKeyBNEVAWFZOVYQLK-HNNXBMFYSA-N
XLogP4.49
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[1-(2-methylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 72839733
5-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine
CID 2460969
4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
CID 83981248
2-(cyclopropylmethylamino)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 119676830
1-[4-[4-[5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]ethanone
CID 4882649
(3S)-1-[5-(3,4-dimethoxyphenyl)-2-methylthieno[2,3-d]pyrimidin-4-yl]-N-pyridin-2-ylpiperidine-3-carboxamide
CID 51961127
1-[1-[2-(3,4-dimethoxyphenyl)-3-ethyl-1H-indole-5-carbonyl]pyrrolidin-3-yl]propan-2-one
CID 155210878
N-[(3R)-1-[7-(3,4-dimethoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
CID 135217464
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 39334602
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 51564093
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 46655966

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one (CID 157401315) is 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one is COc1ccc(-c2scc3c(N4CC[C@@H](CC(C)=O)C4)nc(C)nc23)cc1OC.
What is the InChIKey of 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one?
The InChIKey is BNEVAWFZOVYQLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-13(26)9-15-7-8-25(11-15)22-17-12-29-21(20(17)23-14(2)24-22)16-5-6-18(27-3)19(10-16)28-4/h5-6,10,12,15H,7-9,11H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one?
1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one has a molecular weight of 411.53 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[7-(3,4-dimethoxyphenyl)-2-methylthieno[3,4-d]pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 157401315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).