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

C21H25N3O4S2 — CID 55658237

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
SMILESCOCCOc1ccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-12-13(2)30-21-18(12)20(26)23-17(24-21)11-29-14(3)19(25)22-15-5-7-16(8-6-15)28-10-9-27-4/h5-8,14H,9-11H2,1-4H3,(H,22,25)(H,23,24,26)
InChIKeySKGYTXJHIDTDQU-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.89
Rot. Bonds9

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

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide (PubChem CID 55658237) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
PubChem CID55658237
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
SMILESCOCCOc1ccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-12-13(2)30-21-18(12)20(26)23-17(24-21)11-29-14(3)19(25)22-15-5-7-16(8-6-15)28-10-9-27-4/h5-8,14H,9-11H2,1-4H3,(H,22,25)(H,23,24,26)
InChIKeySKGYTXJHIDTDQU-UHFFFAOYSA-N
XLogP3.89
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]phenyl]carbamate
CID 55806002
N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 43061057
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42997890
4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide
CID 7250296
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55784152
(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-methyl-1,3-benzothiazol-6-yl)propanamide
CID 24636285
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 18231297

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-[4-(2-methoxyethoxy)phenyl]propanamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide (CID 55658237) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide is COCCOc1ccc(NC(=O)C(C)SCc2nc3sc(C)c(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide?
The InChIKey is SKGYTXJHIDTDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-12-13(2)30-21-18(12)20(26)23-17(24-21)11-29-14(3)19(25)22-15-5-7-16(8-6-15)28-10-9-27-4/h5-8,14H,9-11H2,1-4H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide has a molecular weight of 447.58 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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-[4-(2-methoxyethoxy)phenyl]propanamide is sourced from PubChem (CID 55658237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).