2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide

C23H28N4O3S2 — CID 46543349

IUPAC2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide
SMILESCc1sc2nc(CSC(C)C(=O)Nc3ccccc3C(=O)NCC(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C23H28N4O3S2/c1-12(2)10-24-21(29)16-8-6-7-9-17(16)25-20(28)15(5)31-11-18-26-22(30)19-13(3)14(4)32-23(19)27-18/h6-9,12,15H,10-11H2,1-5H3,(H,24,29)(H,25,28)(H,26,27,30)
InChIKeyIAEOYDIMSOQRNF-UHFFFAOYSA-N
MW472.64 g/mol
LogP4.25
Rot. Bonds8

About 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide

2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide (PubChem CID 46543349) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide
PubChem CID46543349
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide
SMILESCc1sc2nc(CSC(C)C(=O)Nc3ccccc3C(=O)NCC(C)C)[nH]c(=O)c2c1C
InChIInChI=1S/C23H28N4O3S2/c1-12(2)10-24-21(29)16-8-6-7-9-17(16)25-20(28)15(5)31-11-18-26-22(30)19-13(3)14(4)32-23(19)27-18/h6-9,12,15H,10-11H2,1-5H3,(H,24,29)(H,25,28)(H,26,27,30)
InChIKeyIAEOYDIMSOQRNF-UHFFFAOYSA-N
XLogP4.25
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-hydroxyphenyl)propanamide
CID 18126252
3-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N,2-dimethylbenzamide
CID 55660554
N-(2-aminophenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 119422290
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide
CID 46653030
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-hydroxybenzohydrazide
CID 18109114
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 18106396
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3-methylphenyl)propanamide
CID 7588569
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30885004
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)propanamide
CID 18231297
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide (CID 46543349) is 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide is Cc1sc2nc(CSC(C)C(=O)Nc3ccccc3C(=O)NCC(C)C)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide?
The InChIKey is IAEOYDIMSOQRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-12(2)10-24-21(29)16-8-6-7-9-17(16)25-20(28)15(5)31-11-18-26-22(30)19-13(3)14(4)32-23(19)27-18/h6-9,12,15H,10-11H2,1-5H3,(H,24,29)(H,25,28)(H,26,27,30).
What are the key properties of 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide?
2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide has a molecular weight of 472.64 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoylamino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 46543349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).