N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C14H15N5O3S — CID 16763070

IUPACN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)n1
InChIInChI=1S/C14H15N5O3S/c1-7-8(2)16-13(9(7)5-15)17-11(21)6-23-14-18-10(20)4-12(19-14)22-3/h4,16H,6H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyBOLXRWXVFILMAF-UHFFFAOYSA-N
MW333.37 g/mol
LogP1.33
Rot. Bonds5

About N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 16763070) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID16763070
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC NameN-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCOc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)n1
InChIInChI=1S/C14H15N5O3S/c1-7-8(2)16-13(9(7)5-15)17-11(21)6-23-14-18-10(20)4-12(19-14)22-3/h4,16H,6H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyBOLXRWXVFILMAF-UHFFFAOYSA-N
XLogP1.33
TPSA123.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 16763070) is N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is COc1cc(=O)[nH]c(SCC(=O)Nc2[nH]c(C)c(C)c2C#N)n1.
What is the InChIKey of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is BOLXRWXVFILMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-7-8(2)16-13(9(7)5-15)17-11(21)6-23-14-18-10(20)4-12(19-14)22-3/h4,16H,6H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 333.37 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 16763070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).