2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

C22H25N5O2S2 — CID 39050452

IUPAC2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESCc1sc2nc(SCC(=O)NCc3ccc(C(=O)N4CCCC4)cc3)nc(N)c2c1C
InChIInChI=1S/C22H25N5O2S2/c1-13-14(2)31-20-18(13)19(23)25-22(26-20)30-12-17(28)24-11-15-5-7-16(8-6-15)21(29)27-9-3-4-10-27/h5-8H,3-4,9-12H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyMENVDKRBXUXOMM-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.53
Rot. Bonds6

About 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide

2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (PubChem CID 39050452) has the molecular formula C22H25N5O2S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
PubChem CID39050452
Molecular FormulaC22H25N5O2S2
Molecular Weight455.61 g/mol
Exact Mass455.14
IUPAC Name2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
SMILESCc1sc2nc(SCC(=O)NCc3ccc(C(=O)N4CCCC4)cc3)nc(N)c2c1C
InChIInChI=1S/C22H25N5O2S2/c1-13-14(2)31-20-18(13)19(23)25-22(26-20)30-12-17(28)24-11-15-5-7-16(8-6-15)21(29)27-9-3-4-10-27/h5-8H,3-4,9-12H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyMENVDKRBXUXOMM-UHFFFAOYSA-N
XLogP3.53
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(benzylcarbamoyl)acetamide
CID 55572015
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46572885
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 31488482
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 39049485
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 43058571
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 46572831
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
CID 46572910
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,1,3-benzothiadiazol-4-yl)acetamide
CID 46572856
[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971255
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 3221525
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3,4,5-trimethoxyphenyl)acetamide
CID 39049445
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 56521339

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide (CID 39050452) is 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is Cc1sc2nc(SCC(=O)NCc3ccc(C(=O)N4CCCC4)cc3)nc(N)c2c1C.
What is the InChIKey of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
The InChIKey is MENVDKRBXUXOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S2/c1-13-14(2)31-20-18(13)19(23)25-22(26-20)30-12-17(28)24-11-15-5-7-16(8-6-15)21(29)27-9-3-4-10-27/h5-8H,3-4,9-12H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide?
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide has a molecular weight of 455.61 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide is sourced from PubChem (CID 39050452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).