N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C20H23N3O2S2 — CID 42893228

IUPACN-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1sc2nc(SCC(=O)NC(C)C(C)C)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H23N3O2S2/c1-11(2)12(3)21-15(24)10-26-20-22-18(25)17-16(13(4)27-19(17)23-20)14-8-6-5-7-9-14/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H,22,23,25)
InChIKeyMIRDOLPBLTVXAX-UHFFFAOYSA-N
MW401.56 g/mol
LogP4.21
Rot. Bonds6

About N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 42893228) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID42893228
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC NameN-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCc1sc2nc(SCC(=O)NC(C)C(C)C)[nH]c(=O)c2c1-c1ccccc1
InChIInChI=1S/C20H23N3O2S2/c1-11(2)12(3)21-15(24)10-26-20-22-18(25)17-16(13(4)27-19(17)23-20)14-8-6-5-7-9-14/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H,22,23,25)
InChIKeyMIRDOLPBLTVXAX-UHFFFAOYSA-N
XLogP4.21
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 40861143
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 40861271
N-(2,6-diethylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40861217
N-(4-tert-butylphenyl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 40903509
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 20999068
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 44639673
2-butylsulfanyl-6-methyl-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309628
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861242

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 42893228) is N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is Cc1sc2nc(SCC(=O)NC(C)C(C)C)[nH]c(=O)c2c1-c1ccccc1.
What is the InChIKey of N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is MIRDOLPBLTVXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-11(2)12(3)21-15(24)10-26-20-22-18(25)17-16(13(4)27-19(17)23-20)14-8-6-5-7-9-14/h5-9,11-12H,10H2,1-4H3,(H,21,24)(H,22,23,25).
What are the key properties of N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 401.56 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 42893228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).