N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide

C31H31N5O4S — CID 90645593

IUPACN-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIInChI=1S/C31H31N5O4S/c1-40-25-10-6-5-9-24(25)35-16-13-34(14-17-35)15-18-36-30(38)29-28(33-31(36)39)23-20-22(11-12-26(23)41-29)32-27(37)19-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3,(H,32,37)(H,33,39)
InChIKeyQUGYQBYWGZYWAK-UHFFFAOYSA-N
MW569.69 g/mol
LogP3.92
Rot. Bonds8

About N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide

N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide (PubChem CID 90645593) has the molecular formula C31H31N5O4S and a molecular weight of 569.69 g/mol. Its IUPAC name is N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide
PubChem CID90645593
Molecular FormulaC31H31N5O4S
Molecular Weight569.69 g/mol
Exact Mass569.21
IUPAC NameN-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide
SMILESCOc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1
InChIInChI=1S/C31H31N5O4S/c1-40-25-10-6-5-9-24(25)35-16-13-34(14-17-35)15-18-36-30(38)29-28(33-31(36)39)23-20-22(11-12-26(23)41-29)32-27(37)19-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3,(H,32,37)(H,33,39)
InChIKeyQUGYQBYWGZYWAK-UHFFFAOYSA-N
XLogP3.92
TPSA99.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide?
The IUPAC name of N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide (CID 90645593) is N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide?
The canonical SMILES for N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide is COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccc(NC(=O)Cc5ccccc5)cc43)c2=O)CC1.
What is the InChIKey of N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide?
The InChIKey is QUGYQBYWGZYWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S/c1-40-25-10-6-5-9-24(25)35-16-13-34(14-17-35)15-18-36-30(38)29-28(33-31(36)39)23-20-22(11-12-26(23)41-29)32-27(37)19-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3,(H,32,37)(H,33,39).
What are the key properties of N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide?
N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide has a molecular weight of 569.69 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxo-1H-[1]benzothiolo[3,2-d]pyrimidin-8-yl]-2-phenylacetamide is sourced from PubChem (CID 90645593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).