N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C17H16N4O3S2 — CID 17412355

IUPACN-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3sccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N4O3S2/c1-9(26-17-20-15(24)13-7-8-25-16(13)21-17)14(23)19-12-5-3-11(4-6-12)18-10(2)22/h3-9H,1-2H3,(H,18,22)(H,19,23)(H,20,21,24)
InChIKeyIOPLHXJLDMTXDZ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.06
Rot. Bonds5

About N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 17412355) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID17412355
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC NameN-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3sccc3c(=O)[nH]2)cc1
InChIInChI=1S/C17H16N4O3S2/c1-9(26-17-20-15(24)13-7-8-25-16(13)21-17)14(23)19-12-5-3-11(4-6-12)18-10(2)22/h3-9H,1-2H3,(H,18,22)(H,19,23)(H,20,21,24)
InChIKeyIOPLHXJLDMTXDZ-UHFFFAOYSA-N
XLogP3.06
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]propanamide
CID 40933652
(2S)-N-(4-acetylphenyl)-2-[[1-(4-methylphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanamide
CID 135877898
N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 44641694
N-(4-bromophenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135939854
N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
N-(3-acetylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanamide
CID 136686121
N-(4-chlorophenyl)-2-[(4-oxo-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 136683919
(2S)-N-(4-methoxyphenyl)-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135954460
ethyl 4-[2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 2959066
ethyl 4-[[(2R)-2-[(5-acetamido-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]amino]benzoate
CID 2213823
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 17412355) is N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CC(=O)Nc1ccc(NC(=O)C(C)Sc2nc3sccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is IOPLHXJLDMTXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-9(26-17-20-15(24)13-7-8-25-16(13)21-17)14(23)19-12-5-3-11(4-6-12)18-10(2)22/h3-9H,1-2H3,(H,18,22)(H,19,23)(H,20,21,24).
What are the key properties of N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 388.47 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 17412355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).