2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide

C25H25N5O3S — CID 41013547

IUPAC2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCSc3ccccc31)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H25N5O3S/c1-2-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-8-4-3-5-9-17)15-21(31)27-19-12-13-34-20-11-7-6-10-18(19)20/h3-11,16,19H,2,12-15H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyXNIKPUXZCATCOE-LJQANCHMSA-N
MW475.57 g/mol
LogP2.78
Rot. Bonds6

About 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide

2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide (PubChem CID 41013547) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
PubChem CID41013547
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCSc3ccccc31)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H25N5O3S/c1-2-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-8-4-3-5-9-17)15-21(31)27-19-12-13-34-20-11-7-6-10-18(19)20/h3-11,16,19H,2,12-15H2,1H3,(H,27,31)/t19-/m1/s1
InChIKeyXNIKPUXZCATCOE-LJQANCHMSA-N
XLogP2.78
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide (CID 41013547) is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide.
What is the SMILES notation for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide is CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CCSc3ccccc31)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The InChIKey is XNIKPUXZCATCOE-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-2-28-16-26-23-22(28)24(32)30(25(33)29(23)14-17-8-4-3-5-9-17)15-21(31)27-19-12-13-34-20-11-7-6-10-18(19)20/h3-11,16,19H,2,12-15H2,1H3,(H,27,31)/t19-/m1/s1.
What are the key properties of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide has a molecular weight of 475.57 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]acetamide is sourced from PubChem (CID 41013547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).