N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

C21H18ClN3O3S — CID 18579119

IUPACN-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C21H18ClN3O3S/c1-2-11-25-20(27)19-18(13-7-3-6-10-16(13)28-19)24-21(25)29-12-17(26)23-15-9-5-4-8-14(15)22/h3-10H,2,11-12H2,1H3,(H,23,26)
InChIKeyNIMGCCMVWWMBQU-UHFFFAOYSA-N
MW427.91 g/mol
LogP4.94
Rot. Bonds6

About N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 18579119) has the molecular formula C21H18ClN3O3S and a molecular weight of 427.91 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID18579119
Molecular FormulaC21H18ClN3O3S
Molecular Weight427.91 g/mol
Exact Mass427.08
IUPAC NameN-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C21H18ClN3O3S/c1-2-11-25-20(27)19-18(13-7-3-6-10-16(13)28-19)24-21(25)29-12-17(26)23-15-9-5-4-8-14(15)22/h3-10H,2,11-12H2,1H3,(H,23,26)
InChIKeyNIMGCCMVWWMBQU-UHFFFAOYSA-N
XLogP4.94
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2150502
N-(2-ethylphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7386279
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579130
2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18579147
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 18578941
N-(5-chloro-2-methylphenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579087
N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579071
N-[(2-chlorophenyl)methyl]-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579109
2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 7386259
N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2137509
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832612

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide (CID 18579119) is N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is CCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O.
What is the InChIKey of N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is NIMGCCMVWWMBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S/c1-2-11-25-20(27)19-18(13-7-3-6-10-16(13)28-19)24-21(25)29-12-17(26)23-15-9-5-4-8-14(15)22/h3-10H,2,11-12H2,1H3,(H,23,26).
What are the key properties of N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 427.91 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 18579119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).