N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide

C15H14N4O3S2 — CID 135701377

IUPACN-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESC#CCSc1nc(NC(=O)CC)c(NC(=O)c2cccs2)c(=O)[nH]1
InChIInChI=1S/C15H14N4O3S2/c1-3-7-24-15-18-12(16-10(20)4-2)11(14(22)19-15)17-13(21)9-6-5-8-23-9/h1,5-6,8H,4,7H2,2H3,(H,17,21)(H2,16,18,19,20,22)
InChIKeyMXCQLMGEXCFDCS-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.16
Rot. Bonds6

About N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide

N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 135701377) has the molecular formula C15H14N4O3S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID135701377
Molecular FormulaC15H14N4O3S2
Molecular Weight362.44 g/mol
Exact Mass362.05
IUPAC NameN-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESC#CCSc1nc(NC(=O)CC)c(NC(=O)c2cccs2)c(=O)[nH]1
InChIInChI=1S/C15H14N4O3S2/c1-3-7-24-15-18-12(16-10(20)4-2)11(14(22)19-15)17-13(21)9-6-5-8-23-9/h1,5-6,8H,4,7H2,2H3,(H,17,21)(H2,16,18,19,20,22)
InChIKeyMXCQLMGEXCFDCS-UHFFFAOYSA-N
XLogP2.16
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-acetamido-2-(cyanomethylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701402
N-[4-acetamido-2-[(2R)-butan-2-yl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701367
N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 135701371
2-[[4-acetamido-6-oxo-5-(thiophene-2-carbonylamino)-1H-pyrimidin-2-yl]sulfanyl]butanoic acid
CID 135705970
N-[6-oxo-2-propylsulfanyl-5-(thiophene-2-carbonylamino)-1H-pyrimidin-4-yl]furan-2-carboxamide
CID 135701361
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-fluorobenzamide
CID 135714816
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-(trifluoromethyl)benzamide
CID 135701115
N-(4-amino-6-oxo-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl)-4-chlorobenzamide
CID 135700912
N-[4-amino-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
CID 86261548
N-[2-(propanoylamino)-1,3-benzothiazol-5-yl]thiophene-2-carboxamide
CID 46328581
N'-[2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 135724456
N-(3,5-dimethyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 43399092

Frequently Asked Questions

What is the IUPAC name of N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 135701377) is N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide is C#CCSc1nc(NC(=O)CC)c(NC(=O)c2cccs2)c(=O)[nH]1.
What is the InChIKey of N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is MXCQLMGEXCFDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3S2/c1-3-7-24-15-18-12(16-10(20)4-2)11(14(22)19-15)17-13(21)9-6-5-8-23-9/h1,5-6,8H,4,7H2,2H3,(H,17,21)(H2,16,18,19,20,22).
What are the key properties of N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-oxo-4-(propanoylamino)-2-prop-2-ynylsulfanyl-1H-pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135701377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).