4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide

C19H20N4O3S2 — CID 7250296

IUPAC4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide
SMILESCc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H20N4O3S2/c1-9-10(2)28-19-15(9)18(26)22-14(23-19)8-27-11(3)17(25)21-13-6-4-12(5-7-13)16(20)24/h4-7,11H,8H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23,26)/t11-/m1/s1
InChIKeyNCSCZQJRBTYTEO-LLVKDONJSA-N
MW416.53 g/mol
LogP2.96
Rot. Bonds6

About 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide

4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide (PubChem CID 7250296) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide
PubChem CID7250296
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide
SMILESCc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c(=O)c2c1C
InChIInChI=1S/C19H20N4O3S2/c1-9-10(2)28-19-15(9)18(26)22-14(23-19)8-27-11(3)17(25)21-13-6-4-12(5-7-13)16(20)24/h4-7,11H,8H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23,26)/t11-/m1/s1
InChIKeyNCSCZQJRBTYTEO-LLVKDONJSA-N
XLogP2.96
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(3,4-dimethylphenyl)propanamide
CID 8743308
(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-methylpropanamide
CID 18106396
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42997890
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[4-(2-methoxyethoxy)phenyl]propanamide
CID 55658237
N-[6-(diethylamino)-3-pyridinyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 55784152
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
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
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-(2-hydroxyphenyl)propanamide
CID 18126252
N-(3-chloro-4-piperidin-1-ylphenyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 60525427

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide (CID 7250296) is 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide is Cc1sc2nc(CS[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)[nH]c(=O)c2c1C.
What is the InChIKey of 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide?
The InChIKey is NCSCZQJRBTYTEO-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-9-10(2)28-19-15(9)18(26)22-14(23-19)8-27-11(3)17(25)21-13-6-4-12(5-7-13)16(20)24/h4-7,11H,8H2,1-3H3,(H2,20,24)(H,21,25)(H,22,23,26)/t11-/m1/s1.
What are the key properties of 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide?
4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide has a molecular weight of 416.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]benzamide is sourced from PubChem (CID 7250296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).