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

C27H29N3O2S2 — CID 42989349

IUPACN-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(CCc3ccccc3)Cc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C27H29N3O2S2/c1-18-19(2)34-26-24(18)25(31)28-23(29-26)17-33-20(3)27(32)30(16-22-12-8-5-9-13-22)15-14-21-10-6-4-7-11-21/h4-13,20H,14-17H2,1-3H3,(H,28,29,31)
InChIKeyXKCUDZHDRMOHBK-UHFFFAOYSA-N
MW491.68 g/mol
LogP5.49
Rot. Bonds9

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

N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 42989349) has the molecular formula C27H29N3O2S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound NameN-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID42989349
Molecular FormulaC27H29N3O2S2
Molecular Weight491.68 g/mol
Exact Mass491.17
IUPAC NameN-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESCc1sc2nc(CSC(C)C(=O)N(CCc3ccccc3)Cc3ccccc3)[nH]c(=O)c2c1C
InChIInChI=1S/C27H29N3O2S2/c1-18-19(2)34-26-24(18)25(31)28-23(29-26)17-33-20(3)27(32)30(16-22-12-8-5-9-13-22)15-14-21-10-6-4-7-11-21/h4-13,20H,14-17H2,1-3H3,(H,28,29,31)
InChIKeyXKCUDZHDRMOHBK-UHFFFAOYSA-N
XLogP5.49
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.68
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N,N-dimethylpropanamide
CID 46652400
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 24542133
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 112767211
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 46404327
N-cyclopropyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 134013801
N-(2-aminoethyl)-3-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120886753
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-(2-hydroxyphenyl)propanamide
CID 18126252
N'-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]-2-methylbenzohydrazide
CID 46653030
ethyl 2-[2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl-(2-methoxyethyl)amino]acetate
CID 55726458
N-[(5-bromo-2-fluorophenyl)methyl]-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 55579757
N-(1-cyclopropylethyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-methylpropanamide
CID 24688288

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide (CID 42989349) is N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide is Cc1sc2nc(CSC(C)C(=O)N(CCc3ccccc3)Cc3ccccc3)[nH]c(=O)c2c1C.
What is the InChIKey of N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is XKCUDZHDRMOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2S2/c1-18-19(2)34-26-24(18)25(31)28-23(29-26)17-33-20(3)27(32)30(16-22-12-8-5-9-13-22)15-14-21-10-6-4-7-11-21/h4-13,20H,14-17H2,1-3H3,(H,28,29,31).
What are the key properties of N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 491.68 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 42989349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).