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

C25H24FN5O3S — CID 41023747

IUPAC2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCSc3ccc(F)cc31)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H24FN5O3S/c1-2-29-15-27-23-22(29)24(33)31(25(34)30(23)13-16-6-4-3-5-7-16)14-21(32)28-19-10-11-35-20-9-8-17(26)12-18(19)20/h3-9,12,15,19H,2,10-11,13-14H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyJKMRCQXOFCNERS-IBGZPJMESA-N
MW493.56 g/mol
LogP2.92
Rot. Bonds6

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

2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide (PubChem CID 41023747) has the molecular formula C25H24FN5O3S and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
PubChem CID41023747
Molecular FormulaC25H24FN5O3S
Molecular Weight493.56 g/mol
Exact Mass493.16
IUPAC Name2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide
SMILESCCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCSc3ccc(F)cc31)c(=O)n2Cc1ccccc1
InChIInChI=1S/C25H24FN5O3S/c1-2-29-15-27-23-22(29)24(33)31(25(34)30(23)13-16-6-4-3-5-7-16)14-21(32)28-19-10-11-35-20-9-8-17(26)12-18(19)20/h3-9,12,15,19H,2,10-11,13-14H2,1H3,(H,28,32)/t19-/m0/s1
InChIKeyJKMRCQXOFCNERS-IBGZPJMESA-N
XLogP2.92
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.92
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-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The IUPAC name of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide (CID 41023747) is 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-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-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The canonical SMILES for 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide is CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCSc3ccc(F)cc31)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
The InChIKey is JKMRCQXOFCNERS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24FN5O3S/c1-2-29-15-27-23-22(29)24(33)31(25(34)30(23)13-16-6-4-3-5-7-16)14-21(32)28-19-10-11-35-20-9-8-17(26)12-18(19)20/h3-9,12,15,19H,2,10-11,13-14H2,1H3,(H,28,32)/t19-/m0/s1.
What are the key properties of 2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide?
2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide has a molecular weight of 493.56 g/mol, XLogP of 2.92, 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-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]acetamide is sourced from PubChem (CID 41023747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).