N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide

C18H19N3O2S2 — CID 137294316

IUPACN-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
SMILESCc1cccc(CSCC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C18H19N3O2S2/c1-12-4-3-5-13(8-12)10-24-11-16(22)21(2)9-15-19-14-6-7-25-17(14)18(23)20-15/h3-8H,9-11H2,1-2H3,(H,19,20,23)
InChIKeyVQEUEHNTELJKFB-UHFFFAOYSA-N
MW373.50 g/mol
LogP3.18
Rot. Bonds6

About N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide

N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (PubChem CID 137294316) has the molecular formula C18H19N3O2S2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
PubChem CID137294316
Molecular FormulaC18H19N3O2S2
Molecular Weight373.50 g/mol
Exact Mass373.09
IUPAC NameN-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
SMILESCc1cccc(CSCC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)c1
InChIInChI=1S/C18H19N3O2S2/c1-12-4-3-5-13(8-12)10-24-11-16(22)21(2)9-15-19-14-6-7-25-17(14)18(23)20-15/h3-8H,9-11H2,1-2H3,(H,19,20,23)
InChIKeyVQEUEHNTELJKFB-UHFFFAOYSA-N
XLogP3.18
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3,3-diphenylpropanamide
CID 135955544
3-(2,5-dimethylphenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 137294358
N-methyl-4-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-phenylbutanamide
CID 135893882
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 64512383
2-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethoxy]acetic acid
CID 135985121
(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 135887307
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082
N-methyl-2-[4-(4-methylphenoxy)phenoxy]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 135925187
2-(1,4-dioxo-3H-phthalazin-2-yl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294307
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758
2-amino-N-[2-[methyl-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]amino]-2-oxoethyl]acetamide
CID 135968768

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The IUPAC name of N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide (CID 137294316) is N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide.
What is the SMILES notation for N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The canonical SMILES for N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is Cc1cccc(CSCC(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)c1.
What is the InChIKey of N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
The InChIKey is VQEUEHNTELJKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S2/c1-12-4-3-5-13(8-12)10-24-11-16(22)21(2)9-15-19-14-6-7-25-17(14)18(23)20-15/h3-8H,9-11H2,1-2H3,(H,19,20,23).
What are the key properties of N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide?
N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide has a molecular weight of 373.50 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(3-methylphenyl)methylsulfanyl]-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide is sourced from PubChem (CID 137294316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).