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

C25H25N3O3S2 — CID 44641694

IUPACN-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C25H25N3O3S2/c1-14(2)16-5-7-17(8-6-16)20-13-32-24-21(20)23(30)27-25(28-24)33-15(3)22(29)26-18-9-11-19(31-4)12-10-18/h5-15H,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyXWBJDXCCESDOHC-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.90
Rot. Bonds7

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

N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 44641694) has the molecular formula C25H25N3O3S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID44641694
Molecular FormulaC25H25N3O3S2
Molecular Weight479.63 g/mol
Exact Mass479.13
IUPAC NameN-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)cc1
InChIInChI=1S/C25H25N3O3S2/c1-14(2)16-5-7-17(8-6-16)20-13-32-24-21(20)23(30)27-25(28-24)33-15(3)22(29)26-18-9-11-19(31-4)12-10-18/h5-15H,1-4H3,(H,26,29)(H,27,28,30)
InChIKeyXWBJDXCCESDOHC-UHFFFAOYSA-N
XLogP5.90
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640015
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 41167290
2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24500798
N-(2,5-dichlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640018
(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7246648
N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24500809
N-(2-ethyl-6-methylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640008
methyl 2-[[2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 40915056
N-(4-ethoxyphenyl)-2-[[5-(4-methylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 1411935
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135667079
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136685660

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 44641694) is N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is COc1ccc(NC(=O)C(C)Sc2nc3scc(-c4ccc(C(C)C)cc4)c3c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is XWBJDXCCESDOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S2/c1-14(2)16-5-7-17(8-6-16)20-13-32-24-21(20)23(30)27-25(28-24)33-15(3)22(29)26-18-9-11-19(31-4)12-10-18/h5-15H,1-4H3,(H,26,29)(H,27,28,30).
What are the key properties of N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 479.63 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 44641694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).