2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid

C20H22N4O3S — CID 174235026

IUPAC2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid
SMILESO=C(O)N1CCCCCC1c1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C20H22N4O3S/c25-18-17-16(9-10-21-17)24(19(28)22-18)12-13-6-3-4-7-14(13)15-8-2-1-5-11-23(15)20(26)27/h3-4,6-7,9-10,15,21H,1-2,5,8,11-12H2,(H,26,27)(H,22,25,28)
InChIKeyNYSREYRXHSFQQH-UHFFFAOYSA-N
MW398.49 g/mol
LogP4.03
Rot. Bonds3

About 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid

2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid (PubChem CID 174235026) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid
PubChem CID174235026
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid
SMILESO=C(O)N1CCCCCC1c1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
InChIInChI=1S/C20H22N4O3S/c25-18-17-16(9-10-21-17)24(19(28)22-18)12-13-6-3-4-7-14(13)15-8-2-1-5-11-23(15)20(26)27/h3-4,6-7,9-10,15,21H,1-2,5,8,11-12H2,(H,26,27)(H,22,25,28)
InChIKeyNYSREYRXHSFQQH-UHFFFAOYSA-N
XLogP4.03
TPSA94.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]piperidine-1-carboxylic acid
CID 174235035
1-[[2-[(3R)-morpholin-3-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one;(3R)-3-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
CID 175988935
3-[5-chloro-2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]morpholine-4-carboxylic acid
CID 174234956
1-[[2-[(cyclobutylmethylamino)methyl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 121362424
1-[(2,4-dimethoxyphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 11536981
tert-butyl 2-[2-(hydroxymethyl)phenyl]azepane-1-carboxylate
CID 170947825
2-[2-(dimethylamino)phenyl]pyrrolidine-1-carboxylic acid
CID 175376413
cyclohexyl-(2-phenylpiperidin-1-yl)methanone
CID 161290286
benzyl 2-(2-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542728
3-(1-acetylpyrrolidin-2-yl)-1H-pyridin-2-one
CID 102539627
(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
CID 93076759
benzyl 2-(4-methyl-6-sulfanylidene-1H-pyridin-3-yl)pyrrolidine-1-carboxylate
CID 102542696

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid?
The IUPAC name of 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid (CID 174235026) is 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid.
What is the SMILES notation for 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid?
The canonical SMILES for 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid is O=C(O)N1CCCCCC1c1ccccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21.
What is the InChIKey of 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid?
The InChIKey is NYSREYRXHSFQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c25-18-17-16(9-10-21-17)24(19(28)22-18)12-13-6-3-4-7-14(13)15-8-2-1-5-11-23(15)20(26)27/h3-4,6-7,9-10,15,21H,1-2,5,8,11-12H2,(H,26,27)(H,22,25,28).
What are the key properties of 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid?
2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid has a molecular weight of 398.49 g/mol, XLogP of 4.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]phenyl]azepane-1-carboxylic acid is sourced from PubChem (CID 174235026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).