(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

C22H25N3O2S2 — CID 41071620

IUPAC(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1sc2nc(CS[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)[nH]c(=O)c2c1C
InChIInChI=1S/C22H25N3O2S2/c1-12-13(2)29-22-19(12)21(27)24-18(25-22)11-28-14(3)20(26)23-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,14,17H,6,8,10-11H2,1-3H3,(H,23,26)(H,24,25,27)/t14-,17-/m1/s1
InChIKeyFJDMHYLYLLTDGO-RHSMWYFYSA-N
MW427.60 g/mol
LogP4.42
Rot. Bonds5

About (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide

(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 41071620) has the molecular formula C22H25N3O2S2 and a molecular weight of 427.60 g/mol. Its IUPAC name is (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID41071620
Molecular FormulaC22H25N3O2S2
Molecular Weight427.60 g/mol
Exact Mass427.14
IUPAC Name(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESCc1sc2nc(CS[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)[nH]c(=O)c2c1C
InChIInChI=1S/C22H25N3O2S2/c1-12-13(2)29-22-19(12)21(27)24-18(25-22)11-28-14(3)20(26)23-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,14,17H,6,8,10-11H2,1-3H3,(H,23,26)(H,24,25,27)/t14-,17-/m1/s1
InChIKeyFJDMHYLYLLTDGO-RHSMWYFYSA-N
XLogP4.42
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide with MolForge

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Related Compounds

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(2R)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7887400
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
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N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-hydroxybenzohydrazide
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(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
N-(2-cyclobutyl-3H-benzimidazol-5-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 47090789
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
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methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 41071620) is (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is Cc1sc2nc(CS[C@H](C)C(=O)N[C@@H]3CCCc4ccccc43)[nH]c(=O)c2c1C.
What is the InChIKey of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is FJDMHYLYLLTDGO-RHSMWYFYSA-N. The full InChI is InChI=1S/C22H25N3O2S2/c1-12-13(2)29-22-19(12)21(27)24-18(25-22)11-28-14(3)20(26)23-17-10-6-8-15-7-4-5-9-16(15)17/h4-5,7,9,14,17H,6,8,10-11H2,1-3H3,(H,23,26)(H,24,25,27)/t14-,17-/m1/s1.
What are the key properties of (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 427.60 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 41071620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).