(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H29N5O5S — CID 55398007

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(NC(C)=O)sc3c1CCCC3)n2CC
InChIInChI=1S/C23H29N5O5S/c1-4-6-11-28-19-18(20(30)26-23(28)32)27(5-2)16(25-19)12-33-22(31)17-14-9-7-8-10-15(14)34-21(17)24-13(3)29/h4-12H2,1-3H3,(H,24,29)(H,26,30,32)
InChIKeyURVDHIZFENCRMR-UHFFFAOYSA-N
MW487.58 g/mol
LogP2.96
Rot. Bonds8

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 55398007) has the molecular formula C23H29N5O5S and a molecular weight of 487.58 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID55398007
Molecular FormulaC23H29N5O5S
Molecular Weight487.58 g/mol
Exact Mass487.19
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(NC(C)=O)sc3c1CCCC3)n2CC
InChIInChI=1S/C23H29N5O5S/c1-4-6-11-28-19-18(20(30)26-23(28)32)27(5-2)16(25-19)12-33-22(31)17-14-9-7-8-10-15(14)34-21(17)24-13(3)29/h4-12H2,1-3H3,(H,24,29)(H,26,30,32)
InChIKeyURVDHIZFENCRMR-UHFFFAOYSA-N
XLogP2.96
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methylthiophene-2-carboxylate
CID 7503940
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-yloxybenzoate
CID 46606539
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609827
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2,3-dimethyl-1H-indole-5-carboxylate
CID 46827713
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55402431
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55401912
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 55402330
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 55398007) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)c1c(NC(C)=O)sc3c1CCCC3)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is URVDHIZFENCRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5S/c1-4-6-11-28-19-18(20(30)26-23(28)32)27(5-2)16(25-19)12-33-22(31)17-14-9-7-8-10-15(14)34-21(17)24-13(3)29/h4-12H2,1-3H3,(H,24,29)(H,26,30,32).
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 55398007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).