2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide

C21H27N5O2S2 — CID 39066345

IUPAC2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccnn3C(C)C)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C21H27N5O2S2/c1-12(2)26-16(9-10-22-26)23-17(27)11-29-21-24-19-18(13(3)14(4)30-19)20(28)25(21)15-7-5-6-8-15/h9-10,12,15H,5-8,11H2,1-4H3,(H,23,27)
InChIKeySGAHFSVZQULDQP-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.70
Rot. Bonds6

About 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide

2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide (PubChem CID 39066345) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
PubChem CID39066345
Molecular FormulaC21H27N5O2S2
Molecular Weight445.61 g/mol
Exact Mass445.16
IUPAC Name2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccnn3C(C)C)n(C3CCCC3)c(=O)c2c1C
InChIInChI=1S/C21H27N5O2S2/c1-12(2)26-16(9-10-22-26)23-17(27)11-29-21-24-19-18(13(3)14(4)30-19)20(28)25(21)15-7-5-6-8-15/h9-10,12,15H,5-8,11H2,1-4H3,(H,23,27)
InChIKeySGAHFSVZQULDQP-UHFFFAOYSA-N
XLogP4.70
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 16542448
N-[2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-4-methoxybenzamide
CID 46814651
2-[[4-cyclohexyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 7818038
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N,N-dimethylpropanamide
CID 51209497
1-[(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylmethyl]cyclopropane-1-carbonitrile
CID 71905568
3-cyclopentyl-5,6-dimethyl-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 51140617
2-[(3-cyclopentyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
CID 24565362
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 46645171
3-cyclopentyl-5,6-dimethyl-2-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 46805948
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2,5-difluorophenyl)propanamide
CID 46623407
3-cyclopentyl-5,6-dimethyl-2-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 24571398
6-amino-5-[2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-1-cyclopropylpyrimidine-2,4-dione
CID 27278634

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The IUPAC name of 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide (CID 39066345) is 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide is Cc1sc2nc(SCC(=O)Nc3ccnn3C(C)C)n(C3CCCC3)c(=O)c2c1C.
What is the InChIKey of 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
The InChIKey is SGAHFSVZQULDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-12(2)26-16(9-10-22-26)23-17(27)11-29-21-24-19-18(13(3)14(4)30-19)20(28)25(21)15-7-5-6-8-15/h9-10,12,15H,5-8,11H2,1-4H3,(H,23,27).
What are the key properties of 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide?
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide has a molecular weight of 445.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)acetamide is sourced from PubChem (CID 39066345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).