N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

C16H20N4O3S2 — CID 135701371

IUPACN-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC(=O)Nc1nc(SCCC(C)C)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C16H20N4O3S2/c1-9(2)6-8-25-16-19-13(17-10(3)21)12(15(23)20-16)18-14(22)11-5-4-7-24-11/h4-5,7,9H,6,8H2,1-3H3,(H,18,22)(H2,17,19,20,21,23)
InChIKeyIPUPKMGOFBUWLQ-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.18
Rot. Bonds7

About N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide

N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 135701371) has the molecular formula C16H20N4O3S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID135701371
Molecular FormulaC16H20N4O3S2
Molecular Weight380.50 g/mol
Exact Mass380.10
IUPAC NameN-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCC(=O)Nc1nc(SCCC(C)C)[nH]c(=O)c1NC(=O)c1cccs1
InChIInChI=1S/C16H20N4O3S2/c1-9(2)6-8-25-16-19-13(17-10(3)21)12(15(23)20-16)18-14(22)11-5-4-7-24-11/h4-5,7,9H,6,8H2,1-3H3,(H,18,22)(H2,17,19,20,21,23)
InChIKeyIPUPKMGOFBUWLQ-UHFFFAOYSA-N
XLogP3.18
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide (CID 135701371) is N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is CC(=O)Nc1nc(SCCC(C)C)[nH]c(=O)c1NC(=O)c1cccs1.
What is the InChIKey of N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is IPUPKMGOFBUWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S2/c1-9(2)6-8-25-16-19-13(17-10(3)21)12(15(23)20-16)18-14(22)11-5-4-7-24-11/h4-5,7,9H,6,8H2,1-3H3,(H,18,22)(H2,17,19,20,21,23).
What are the key properties of N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide?
N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 380.50 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2-(3-methylbutylsulfanyl)-6-oxo-1H-pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 135701371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).