N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C22H22N4O2S — CID 7595363

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)N[C@@](C)(C#N)C4CC4)c(=O)c23)cc1C
InChIInChI=1S/C22H22N4O2S/c1-13-4-5-15(8-14(13)2)17-10-29-20-19(17)21(28)26(12-24-20)9-18(27)25-22(3,11-23)16-6-7-16/h4-5,8,10,12,16H,6-7,9H2,1-3H3,(H,25,27)/t22-/m0/s1
InChIKeyBVBLILSBNFYZNM-QFIPXVFZSA-N
MW406.51 g/mol
LogP3.55
Rot. Bonds5

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 7595363) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
PubChem CID7595363
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
SMILESCc1ccc(-c2csc3ncn(CC(=O)N[C@@](C)(C#N)C4CC4)c(=O)c23)cc1C
InChIInChI=1S/C22H22N4O2S/c1-13-4-5-15(8-14(13)2)17-10-29-20-19(17)21(28)26(12-24-20)9-18(27)25-22(3,11-23)16-6-7-16/h4-5,8,10,12,16H,6-7,9H2,1-3H3,(H,25,27)/t22-/m0/s1
InChIKeyBVBLILSBNFYZNM-QFIPXVFZSA-N
XLogP3.55
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyano-1-cyclopropylethyl)-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 78559086
N-(2-cyanophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595306
N-(3-cyanophenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595307
N-(2,3-dimethylphenyl)-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7595303
N-(1-cyano-1-cyclopropylethyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 4809147
5-(3,4-dimethylphenyl)-3-ethylthieno[2,3-d]pyrimidin-4-one
CID 2792004
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(4-phenylphenyl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 20999134
4-[[2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 43029978
3-[2-(2,4-dichlorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 40859825
5-(3,4-dimethylphenyl)-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
CID 8006059
5-(3,4-dimethylphenyl)-3-(2-imino-4-methylpent-3-enyl)thieno[2,3-d]pyrimidin-4-one
CID 145141589
3-[2-(3,4-difluorophenyl)-2-oxoethyl]-5-(3,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-one
CID 7595329

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 7595363) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1ccc(-c2csc3ncn(CC(=O)N[C@@](C)(C#N)C4CC4)c(=O)c23)cc1C.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
The InChIKey is BVBLILSBNFYZNM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-13-4-5-15(8-14(13)2)17-10-29-20-19(17)21(28)26(12-24-20)9-18(27)25-22(3,11-23)16-6-7-16/h4-5,8,10,12,16H,6-7,9H2,1-3H3,(H,25,27)/t22-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[5-(3,4-dimethylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 7595363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).