N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

C23H29N3O3S2 — CID 24500167

IUPACN-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCCC(C)Cc1c(C)sc2nc(SC(C)C(=O)NCc3ccccc3OC)[nH]c(=O)c12
InChIInChI=1S/C23H29N3O3S2/c1-6-13(2)11-17-14(3)30-22-19(17)21(28)25-23(26-22)31-15(4)20(27)24-12-16-9-7-8-10-18(16)29-5/h7-10,13,15H,6,11-12H2,1-5H3,(H,24,27)(H,25,26,28)
InChIKeyDMDUXAHLNXWDEH-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.69
Rot. Bonds9

About N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 24500167) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID24500167
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC NameN-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCCC(C)Cc1c(C)sc2nc(SC(C)C(=O)NCc3ccccc3OC)[nH]c(=O)c12
InChIInChI=1S/C23H29N3O3S2/c1-6-13(2)11-17-14(3)30-22-19(17)21(28)25-23(26-22)31-15(4)20(27)24-12-16-9-7-8-10-18(16)29-5/h7-10,13,15H,6,11-12H2,1-5H3,(H,24,27)(H,25,26,28)
InChIKeyDMDUXAHLNXWDEH-UHFFFAOYSA-N
XLogP4.69
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 17431722
2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24500798
N-(4-methoxyphenyl)-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 46822332
N-(2-fluorophenyl)-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530590
(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135889551
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46620892
6-methyl-5-[(2S)-2-methylbutyl]-2-(2-methylpropylsulfanyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7508200
N-(ethylcarbamoyl)-2-[[6-methyl-5-[(2S)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782871
N,N-dimethyl-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782872
6-methyl-5-(2-methylbutyl)-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 17478781
6-methyl-5-[(2R)-2-methylbutyl]-2-[(4-oxo-1,2,3-benzotriazin-3-yl)methylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 26008250
2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-pentylacetamide
CID 60613937

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 24500167) is N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is CCC(C)Cc1c(C)sc2nc(SC(C)C(=O)NCc3ccccc3OC)[nH]c(=O)c12.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is DMDUXAHLNXWDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-6-13(2)11-17-14(3)30-22-19(17)21(28)25-23(26-22)31-15(4)20(27)24-12-16-9-7-8-10-18(16)29-5/h7-10,13,15H,6,11-12H2,1-5H3,(H,24,27)(H,25,26,28).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 459.64 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24500167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).