2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C25H28N4O3S2 — CID 5123666

IUPAC2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCN(CC)CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C25H28N4O3S2/c1-4-28(5-2)13-14-29-24(31)23-22(19-11-6-7-12-20(19)34-23)27-25(29)33-16-21(30)26-17-9-8-10-18(15-17)32-3/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,26,30)
InChIKeyHWLQJERZQQSDMC-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.69
Rot. Bonds10

About 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 5123666) has the molecular formula C25H28N4O3S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
PubChem CID5123666
Molecular FormulaC25H28N4O3S2
Molecular Weight496.66 g/mol
Exact Mass496.16
IUPAC Name2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
SMILESCCN(CC)CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(sc3ccccc32)c1=O
InChIInChI=1S/C25H28N4O3S2/c1-4-28(5-2)13-14-29-24(31)23-22(19-11-6-7-12-20(19)34-23)27-25(29)33-16-21(30)26-17-9-8-10-18(15-17)32-3/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,26,30)
InChIKeyHWLQJERZQQSDMC-UHFFFAOYSA-N
XLogP4.69
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 5123666) is 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is CCN(CC)CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2c(sc3ccccc32)c1=O.
What is the InChIKey of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is HWLQJERZQQSDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S2/c1-4-28(5-2)13-14-29-24(31)23-22(19-11-6-7-12-20(19)34-23)27-25(29)33-16-21(30)26-17-9-8-10-18(15-17)32-3/h6-12,15H,4-5,13-14,16H2,1-3H3,(H,26,30).
What are the key properties of 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?
2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 496.66 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(diethylamino)ethyl]-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 5123666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).