2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

C18H22N4O2S — CID 122556134

IUPAC2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)NCc1csc3c1CCCC3)C2
InChIInChI=1S/C18H22N4O2S/c1-11-20-15-9-22(8-14(15)17(23)21(11)2)18(24)19-7-12-10-25-16-6-4-3-5-13(12)16/h10H,3-9H2,1-2H3,(H,19,24)
InChIKeyRRFYOLIHOBXOAG-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.25
Rot. Bonds2

About 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide

2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (PubChem CID 122556134) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
PubChem CID122556134
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)NCc1csc3c1CCCC3)C2
InChIInChI=1S/C18H22N4O2S/c1-11-20-15-9-22(8-14(15)17(23)21(11)2)18(24)19-7-12-10-25-16-6-4-3-5-13(12)16/h10H,3-9H2,1-2H3,(H,19,24)
InChIKeyRRFYOLIHOBXOAG-UHFFFAOYSA-N
XLogP2.25
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,3-dimethyl-6-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 131941528
N-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 126439808
3-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazine-7-carboxamide
CID 122563608
5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 74245818
3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
CID 118794770
2-(1-oxophthalazin-2-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
CID 74233967
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)acetamide
CID 131922267
3-(2-ethylimidazol-1-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
CID 131926060
(3S)-3-(2,3-dimethyl-4-oxo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)piperidine-1-carboxamide
CID 97114683
2,7-dioxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-1,3-diazepane-4-carboxamide
CID 74240906
2,3-dimethyl-6-[4-methyl-1-(2-morpholin-4-ylethyl)-2-oxopyridine-3-carbonyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 172666948
3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)propanamide
CID 74251066

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The IUPAC name of 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide (CID 122556134) is 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is Cc1nc2c(c(=O)n1C)CN(C(=O)NCc1csc3c1CCCC3)C2.
What is the InChIKey of 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
The InChIKey is RRFYOLIHOBXOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11-20-15-9-22(8-14(15)17(23)21(11)2)18(24)19-7-12-10-25-16-6-4-3-5-13(12)16/h10H,3-9H2,1-2H3,(H,19,24).
What are the key properties of 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide?
2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-N-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122556134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).