N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide

C19H21ClN4O4S — CID 175533235

IUPACN-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCOC[C@H](C)N1Cc2c(n(CC(=O)Nc3ccc(Cl)cc3)c(SC)nc2=O)C1=O
InChIInChI=1S/C19H21ClN4O4S/c1-11(10-28-2)23-8-14-16(18(23)27)24(19(29-3)22-17(14)26)9-15(25)21-13-6-4-12(20)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,21,25)/t11-/m0/s1
InChIKeyJROIXQDPVGEUPQ-NSHDSACASA-N
MW436.92 g/mol
LogP2.25
Rot. Bonds7

About N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide

N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide (PubChem CID 175533235) has the molecular formula C19H21ClN4O4S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide
PubChem CID175533235
Molecular FormulaC19H21ClN4O4S
Molecular Weight436.92 g/mol
Exact Mass436.10
IUPAC NameN-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide
SMILESCOC[C@H](C)N1Cc2c(n(CC(=O)Nc3ccc(Cl)cc3)c(SC)nc2=O)C1=O
InChIInChI=1S/C19H21ClN4O4S/c1-11(10-28-2)23-8-14-16(18(23)27)24(19(29-3)22-17(14)26)9-15(25)21-13-6-4-12(20)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,21,25)/t11-/m0/s1
InChIKeyJROIXQDPVGEUPQ-NSHDSACASA-N
XLogP2.25
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide (CID 175533235) is N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide is COC[C@H](C)N1Cc2c(n(CC(=O)Nc3ccc(Cl)cc3)c(SC)nc2=O)C1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide?
The InChIKey is JROIXQDPVGEUPQ-NSHDSACASA-N. The full InChI is InChI=1S/C19H21ClN4O4S/c1-11(10-28-2)23-8-14-16(18(23)27)24(19(29-3)22-17(14)26)9-15(25)21-13-6-4-12(20)5-7-13/h4-7,11H,8-10H2,1-3H3,(H,21,25)/t11-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide?
N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide has a molecular weight of 436.92 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[6-[(2S)-1-methoxypropan-2-yl]-2-methylsulfanyl-4,7-dioxo-5H-pyrrolo[3,4-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 175533235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).