N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

C15H18N4O3S2 — CID 135701367

IUPACN-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC[C@@H](C)Sc1nc(NC(C)=O)c(NC(=O)c2cccs2)c(=O)[nH]1
InChIInChI=1S/C15H18N4O3S2/c1-4-8(2)24-15-18-12(16-9(3)20)11(14(22)19-15)17-13(21)10-6-5-7-23-10/h5-8H,4H2,1-3H3,(H,17,21)(H2,16,18,19,20,22)/t8-/m1/s1
InChIKeyGUJDSTBDGUMPHK-MRVPVSSYSA-N
MW366.47 g/mol
LogP2.93
Rot. Bonds6

About N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 135701367) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID135701367
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC NameN-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC[C@@H](C)Sc1nc(NC(C)=O)c(NC(=O)c2cccs2)c(=O)[nH]1
InChIInChI=1S/C15H18N4O3S2/c1-4-8(2)24-15-18-12(16-9(3)20)11(14(22)19-15)17-13(21)10-6-5-7-23-10/h5-8H,4H2,1-3H3,(H,17,21)(H2,16,18,19,20,22)/t8-/m1/s1
InChIKeyGUJDSTBDGUMPHK-MRVPVSSYSA-N
XLogP2.93
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
CID 135705970
N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701371
N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701402
N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701377
N-[6-oxo-2-propylsulfanyl-5-(thiophene-2-carbonylamino)-1H-pyrimidin-4-yl]furan-2-carboxamide
CID 135701361
N-[4-amino-2-[(2S)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 135701112
N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 86261548
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928
N-[3-[[(2S)-2-methylbutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 7268815
N-[5-fluoro-1-(2-methylpropyl)-2-oxopyrimidin-4-yl]thiophene-2-carboxamide
CID 58166502
N-(3,5-dimethyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 43399092
N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 135724456

Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 135701367) is N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is CC[C@@H](C)Sc1nc(NC(C)=O)c(NC(=O)c2cccs2)c(=O)[nH]1.
What is the InChIKey of N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is GUJDSTBDGUMPHK-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-4-8(2)24-15-18-12(16-9(3)20)11(14(22)19-15)17-13(21)10-6-5-7-23-10/h5-8H,4H2,1-3H3,(H,17,21)(H2,16,18,19,20,22)/t8-/m1/s1.
What are the key properties of N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135701367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).