N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

C19H21N5O4S2 — CID 135401316

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N5O4S2/c1-2-23(14-8-9-30(27,28)12-14)16(25)11-29-19-21-17-15(18(26)22-19)10-20-24(17)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,21,22,26)
InChIKeyPMWROWRTLCADAE-UHFFFAOYSA-N
MW447.54 g/mol
LogP1.24
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (PubChem CID 135401316) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
PubChem CID135401316
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H21N5O4S2/c1-2-23(14-8-9-30(27,28)12-14)16(25)11-29-19-21-17-15(18(26)22-19)10-20-24(17)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,21,22,26)
InChIKeyPMWROWRTLCADAE-UHFFFAOYSA-N
XLogP1.24
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide (CID 135401316) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is CCN(C(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
The InChIKey is PMWROWRTLCADAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-2-23(14-8-9-30(27,28)12-14)16(25)11-29-19-21-17-15(18(26)22-19)10-20-24(17)13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,21,22,26).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 135401316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).