N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C26H29N3O3S2 — CID 3516706

IUPACN-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCOC(C)C)cc1
InChIInChI=1S/C26H29N3O3S2/c1-4-18-10-12-19(13-11-18)27-22(30)16-33-26-28-23-20-8-5-6-9-21(20)34-24(23)25(31)29(26)14-7-15-32-17(2)3/h5-6,8-13,17H,4,7,14-16H2,1-3H3,(H,27,30)
InChIKeyAJYIULBJYWYAIQ-UHFFFAOYSA-N
MW495.67 g/mol
LogP5.72
Rot. Bonds10

About N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 3516706) has the molecular formula C26H29N3O3S2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID3516706
Molecular FormulaC26H29N3O3S2
Molecular Weight495.67 g/mol
Exact Mass495.17
IUPAC NameN-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCOC(C)C)cc1
InChIInChI=1S/C26H29N3O3S2/c1-4-18-10-12-19(13-11-18)27-22(30)16-33-26-28-23-20-8-5-6-9-21(20)34-24(23)25(31)29(26)14-7-15-32-17(2)3/h5-6,8-13,17H,4,7,14-16H2,1-3H3,(H,27,30)
InChIKeyAJYIULBJYWYAIQ-UHFFFAOYSA-N
XLogP5.72
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 3516706) is N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc3c(sc4ccccc43)c(=O)n2CCCOC(C)C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is AJYIULBJYWYAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S2/c1-4-18-10-12-19(13-11-18)27-22(30)16-33-26-28-23-20-8-5-6-9-21(20)34-24(23)25(31)29(26)14-7-15-32-17(2)3/h5-6,8-13,17H,4,7,14-16H2,1-3H3,(H,27,30).
What are the key properties of N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 495.67 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3516706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).