2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide

C18H16ClN3O3S — CID 135952719

IUPAC2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccco1
InChIInChI=1S/C18H16ClN3O3S/c19-13-4-1-3-12(7-13)11-26-18-21-14(9-17(24)22-18)8-16(23)20-10-15-5-2-6-25-15/h1-7,9H,8,10-11H2,(H,20,23)(H,21,22,24)
InChIKeyHBCQPIWWCVQVEH-UHFFFAOYSA-N
MW389.86 g/mol
LogP3.17
Rot. Bonds7

About 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide

2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 135952719) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID135952719
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccco1
InChIInChI=1S/C18H16ClN3O3S/c19-13-4-1-3-12(7-13)11-26-18-21-14(9-17(24)22-18)8-16(23)20-10-15-5-2-6-25-15/h1-7,9H,8,10-11H2,(H,20,23)(H,21,22,24)
InChIKeyHBCQPIWWCVQVEH-UHFFFAOYSA-N
XLogP3.17
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide (CID 135952719) is 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide is O=C(Cc1cc(=O)[nH]c(SCc2cccc(Cl)c2)n1)NCc1ccco1.
What is the InChIKey of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is HBCQPIWWCVQVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c19-13-4-1-3-12(7-13)11-26-18-21-14(9-17(24)22-18)8-16(23)20-10-15-5-2-6-25-15/h1-7,9H,8,10-11H2,(H,20,23)(H,21,22,24).
What are the key properties of 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide?
2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 389.86 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chlorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 135952719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).