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

C26H28N4O3S2 — CID 22589482

IUPACN-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)c1
InChIInChI=1S/C26H28N4O3S2/c1-33-19-9-6-8-18(16-19)27-22(31)17-34-26-28-23-20-10-2-3-11-21(20)35-24(23)25(32)30(26)15-7-14-29-12-4-5-13-29/h2-3,6,8-11,16H,4-5,7,12-15,17H2,1H3,(H,27,31)
InChIKeyPIQIJNQJNIWWAK-UHFFFAOYSA-N
MW508.67 g/mol
LogP4.84
Rot. Bonds9

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

N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 22589482) has the molecular formula C26H28N4O3S2 and a molecular weight of 508.67 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID22589482
Molecular FormulaC26H28N4O3S2
Molecular Weight508.67 g/mol
Exact Mass508.16
IUPAC NameN-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)c1
InChIInChI=1S/C26H28N4O3S2/c1-33-19-9-6-8-18(16-19)27-22(31)17-34-26-28-23-20-10-2-3-11-21(20)35-24(23)25(32)30(26)15-7-14-29-12-4-5-13-29/h2-3,6,8-11,16H,4-5,7,12-15,17H2,1H3,(H,27,31)
InChIKeyPIQIJNQJNIWWAK-UHFFFAOYSA-N
XLogP4.84
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 22589482) is N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1cccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCN2CCCC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is PIQIJNQJNIWWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S2/c1-33-19-9-6-8-18(16-19)27-22(31)17-34-26-28-23-20-10-2-3-11-21(20)35-24(23)25(32)30(26)15-7-14-29-12-4-5-13-29/h2-3,6,8-11,16H,4-5,7,12-15,17H2,1H3,(H,27,31).
What are the key properties of N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 508.67 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 22589482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).