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

C20H23N3O3S2 — CID 18231297

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H23N3O3S2/c1-10-6-7-15(26-5)14(8-10)21-18(24)13(4)27-9-16-22-19(25)17-11(2)12(3)28-20(17)23-16/h6-8,13H,9H2,1-5H3,(H,21,24)(H,22,23,25)
InChIKeyBPWWHQKDJIIPTD-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.18
Rot. Bonds6

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

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide (PubChem CID 18231297) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
PubChem CID18231297
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
SMILESCOc1ccc(C)cc1NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1
InChIInChI=1S/C20H23N3O3S2/c1-10-6-7-15(26-5)14(8-10)21-18(24)13(4)27-9-16-22-19(25)17-11(2)12(3)28-20(17)23-16/h6-8,13H,9H2,1-5H3,(H,21,24)(H,22,23,25)
InChIKeyBPWWHQKDJIIPTD-UHFFFAOYSA-N
XLogP4.18
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide
CID 55660554
methyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]thiophene-3-carboxylate
CID 55812037
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
CID 55658237
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide
CID 46543349
4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide
CID 7250296

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide (CID 18231297) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide is COc1ccc(C)cc1NC(=O)C(C)SCc1nc2sc(C)c(C)c2c(=O)[nH]1.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide?
The InChIKey is BPWWHQKDJIIPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-10-6-7-15(26-5)14(8-10)21-18(24)13(4)27-9-16-22-19(25)17-11(2)12(3)28-20(17)23-16/h6-8,13H,9H2,1-5H3,(H,21,24)(H,22,23,25).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide has a molecular weight of 417.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide is sourced from PubChem (CID 18231297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).