acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one

C20H21ClN4O3S — CID 176545811

IUPACacetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(=O)O.O=C1NC(=C=S)N(Cc2ccc(Cl)cc2[C@H]2CCCN2)c2cc[nH]c21
InChIInChI=1S/C18H17ClN4OS.C2H4O2/c19-12-4-3-11(13(8-12)14-2-1-6-20-14)9-23-15-5-7-21-17(15)18(24)22-16(23)10-25;1-2(3)4/h3-5,7-8,14,20-21H,1-2,6,9H2,(H,22,24);1H3,(H,3,4)/t14-;/m1./s1
InChIKeyRZVWDECESBUWAN-PFEQFJNWSA-N
MW432.93 g/mol
LogP3.37
Rot. Bonds3

About acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one

acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 176545811) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Nameacetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID176545811
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Nameacetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
SMILESCC(=O)O.O=C1NC(=C=S)N(Cc2ccc(Cl)cc2[C@H]2CCCN2)c2cc[nH]c21
InChIInChI=1S/C18H17ClN4OS.C2H4O2/c19-12-4-3-11(13(8-12)14-2-1-6-20-14)9-23-15-5-7-21-17(15)18(24)22-16(23)10-25;1-2(3)4/h3-5,7-8,14,20-21H,1-2,6,9H2,(H,22,24);1H3,(H,3,4)/t14-;/m1./s1
InChIKeyRZVWDECESBUWAN-PFEQFJNWSA-N
XLogP3.37
TPSA97.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545779
1-[[2-(azepan-2-yl)phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545785
2-(5-chloro-2-ethylphenyl)pyrrolidine
CID 84677413
ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898752
1-[(4-chloro-2-piperidin-2-ylphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947961
1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947988
2-(4-chloro-2-methylphenyl)pyrrolidine
CID 55268605
(2S)-2-(5-chloro-2-ethylphenyl)azetidine
CID 55269141
[2-[(2R)-azetidin-2-yl]-4-chlorophenyl]methanol
CID 130665382
(2R)-2-(2,4-dichlorophenyl)piperidine;hydrochloride
CID 171195657
2-(2,4-dichlorophenyl)azepane;hydrochloride
CID 17389702
(2R)-2-(2-bromo-5-chlorophenyl)pyrrolidine;hydrochloride
CID 171195900

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 176545811) is acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is CC(=O)O.O=C1NC(=C=S)N(Cc2ccc(Cl)cc2[C@H]2CCCN2)c2cc[nH]c21.
What is the InChIKey of acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is RZVWDECESBUWAN-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H17ClN4OS.C2H4O2/c19-12-4-3-11(13(8-12)14-2-1-6-20-14)9-23-15-5-7-21-17(15)18(24)22-16(23)10-25;1-2(3)4/h3-5,7-8,14,20-21H,1-2,6,9H2,(H,22,24);1H3,(H,3,4)/t14-;/m1./s1.
What are the key properties of acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one?
acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 432.93 g/mol, XLogP of 3.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 176545811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).