cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid

C22H23N5O4S — CID 129269237

IUPACcis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
SMILESCn1c(N[C@H]2CC[C@@H](C(=O)O)C2)nc2c1c(=O)n(Cc1ccc3sccc3c1)c(=O)n2C
InChIInChI=1S/C22H23N5O4S/c1-25-17-18(24-21(25)23-15-5-4-14(10-15)20(29)30)26(2)22(31)27(19(17)28)11-12-3-6-16-13(9-12)7-8-32-16/h3,6-9,14-15H,4-5,10-11H2,1-2H3,(H,23,24)(H,29,30)/t14-,15+/m1/s1
InChIKeyVTGOOCVYORASCS-CABCVRRESA-N
MW453.52 g/mol
LogP2.36
Rot. Bonds5

About cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid (PubChem CID 129269237) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
PubChem CID129269237
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Namecis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid
SMILESCn1c(N[C@H]2CC[C@@H](C(=O)O)C2)nc2c1c(=O)n(Cc1ccc3sccc3c1)c(=O)n2C
InChIInChI=1S/C22H23N5O4S/c1-25-17-18(24-21(25)23-15-5-4-14(10-15)20(29)30)26(2)22(31)27(19(17)28)11-12-3-6-16-13(9-12)7-8-32-16/h3,6-9,14-15H,4-5,10-11H2,1-2H3,(H,23,24)(H,29,30)/t14-,15+/m1/s1
InChIKeyVTGOOCVYORASCS-CABCVRRESA-N
XLogP2.36
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid (CID 129269237) is cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid is Cn1c(N[C@H]2CC[C@@H](C(=O)O)C2)nc2c1c(=O)n(Cc1ccc3sccc3c1)c(=O)n2C.
What is the InChIKey of cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is VTGOOCVYORASCS-CABCVRRESA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-25-17-18(24-21(25)23-15-5-4-14(10-15)20(29)30)26(2)22(31)27(19(17)28)11-12-3-6-16-13(9-12)7-8-32-16/h3,6-9,14-15H,4-5,10-11H2,1-2H3,(H,23,24)(H,29,30)/t14-,15+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 453.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1-(1-benzothiophen-5-ylmethyl)-3,7-dimethyl-2,6-dioxopurin-8-yl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 129269237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).