N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide

C26H25N3O5S — CID 15989086

IUPACN-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(OC)c3)c(=O)c3c4c(sc32)CCCC4)c1
InChIInChI=1S/C26H25N3O5S/c1-33-18-9-5-7-16(13-18)27-22(30)15-28-25-23(20-11-3-4-12-21(20)35-25)24(31)29(26(28)32)17-8-6-10-19(14-17)34-2/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,27,30)
InChIKeyNKAMWOGMZRVLED-UHFFFAOYSA-N
MW491.57 g/mol
LogP3.75
Rot. Bonds6

About N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide

N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (PubChem CID 15989086) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
PubChem CID15989086
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC NameN-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide
SMILESCOc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(OC)c3)c(=O)c3c4c(sc32)CCCC4)c1
InChIInChI=1S/C26H25N3O5S/c1-33-18-9-5-7-16(13-18)27-22(30)15-28-25-23(20-11-3-4-12-21(20)35-25)24(31)29(26(28)32)17-8-6-10-19(14-17)34-2/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,27,30)
InChIKeyNKAMWOGMZRVLED-UHFFFAOYSA-N
XLogP3.75
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide (CID 15989086) is N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide is COc1cccc(NC(=O)Cn2c(=O)n(-c3cccc(OC)c3)c(=O)c3c4c(sc32)CCCC4)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
The InChIKey is NKAMWOGMZRVLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-33-18-9-5-7-16(13-18)27-22(30)15-28-25-23(20-11-3-4-12-21(20)35-25)24(31)29(26(28)32)17-8-6-10-19(14-17)34-2/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,27,30).
What are the key properties of N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide?
N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide has a molecular weight of 491.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[3-(3-methoxyphenyl)-2,4-dioxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 15989086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).