2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide

C22H21N3O2S3 — CID 24551791

IUPAC2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCSCc2ccsc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C22H21N3O2S3/c1-14-18-20(26)24-17(11-15-5-3-2-4-6-15)25-22(18)30-19(14)21(27)23-8-10-29-13-16-7-9-28-12-16/h2-7,9,12H,8,10-11,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQRIKXVNFBAYHOS-UHFFFAOYSA-N
MW455.63 g/mol
LogP4.61
Rot. Bonds8

About 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide

2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 24551791) has the molecular formula C22H21N3O2S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID24551791
Molecular FormulaC22H21N3O2S3
Molecular Weight455.63 g/mol
Exact Mass455.08
IUPAC Name2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCSCc2ccsc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12
InChIInChI=1S/C22H21N3O2S3/c1-14-18-20(26)24-17(11-15-5-3-2-4-6-15)25-22(18)30-19(14)21(27)23-8-10-29-13-16-7-9-28-12-16/h2-7,9,12H,8,10-11,13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyQRIKXVNFBAYHOS-UHFFFAOYSA-N
XLogP4.61
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-N-(2-benzylsulfanylethyl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24548258
2-benzyl-5-methyl-4-oxo-N-phenyl-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 27166756
N-(2-benzylsulfanylethyl)-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 43044020
methyl 2-benzyl-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 2101791
2-benzyl-5-methyl-N-[3-(3-methylphenoxy)propyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24552792
2-benzyl-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 43019059
2-benzyl-5-methyl-4-oxo-N-(1H-1,2,4-triazol-5-yl)-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 30865222
2-benzyl-5-methyl-4-oxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24551317
2-benzyl-N-[(3-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24545211
2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide
CID 39044507
2-benzyl-N-[1-(2-methoxyphenyl)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544935
2-benzyl-N-[(2-chlorophenyl)methyl]-N,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 24544332

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 24551791) is 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCSCc2ccsc2)sc2nc(Cc3ccccc3)[nH]c(=O)c12.
What is the InChIKey of 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is QRIKXVNFBAYHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S3/c1-14-18-20(26)24-17(11-15-5-3-2-4-6-15)25-22(18)30-19(14)21(27)23-8-10-29-13-16-7-9-28-12-16/h2-7,9,12H,8,10-11,13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide?
2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 455.63 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-methyl-4-oxo-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]-3H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 24551791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).