2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

C19H16ClN5O4S — CID 46857402

IUPAC2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3[nH]ncc3c2=O)cc1Cl
InChIInChI=1S/C19H16ClN5O4S/c1-28-15-5-4-11(7-14(15)20)25-18(27)13-9-22-24-17(13)23-19(25)30-10-16(26)21-8-12-3-2-6-29-12/h2-7,9H,8,10H2,1H3,(H,21,26)(H,22,24)
InChIKeyFBQQOPVMTXSZRE-UHFFFAOYSA-N
MW445.89 g/mol
LogP2.77
Rot. Bonds7

About 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide

2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 46857402) has the molecular formula C19H16ClN5O4S and a molecular weight of 445.89 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID46857402
Molecular FormulaC19H16ClN5O4S
Molecular Weight445.89 g/mol
Exact Mass445.06
IUPAC Name2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCOc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3[nH]ncc3c2=O)cc1Cl
InChIInChI=1S/C19H16ClN5O4S/c1-28-15-5-4-11(7-14(15)20)25-18(27)13-9-22-24-17(13)23-19(25)30-10-16(26)21-8-12-3-2-6-29-12/h2-7,9H,8,10H2,1H3,(H,21,26)(H,22,24)
InChIKeyFBQQOPVMTXSZRE-UHFFFAOYSA-N
XLogP2.77
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.89
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 18558607
2-[[5-(4-chlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3646420
2-[[4-(3,4-dichlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2464167
2-[[5-(4-bromophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4569223
2-[[5-(3-chloro-4-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4052814
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 2595050
N-(2,4-dimethoxyphenyl)-2-[[5-(4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetamide
CID 5043409
N-(2-methoxy-5-methylphenyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 46857422
2-[[5-(2,4-dichlorophenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4051902
methyl 2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-4-oxo-3-phenylquinazoline-7-carboxylate
CID 2673547
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2081928
N-(2-hydroxypropyl)-2-[(4-oxo-5-phenyl-1H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 3319516

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 46857402) is 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is COc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3[nH]ncc3c2=O)cc1Cl.
What is the InChIKey of 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is FBQQOPVMTXSZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O4S/c1-28-15-5-4-11(7-14(15)20)25-18(27)13-9-22-24-17(13)23-19(25)30-10-16(26)21-8-12-3-2-6-29-12/h2-7,9H,8,10H2,1H3,(H,21,26)(H,22,24).
What are the key properties of 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 445.89 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methoxyphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 46857402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).