2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

C27H33N5O5S2 — CID 3665589

IUPAC2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H33N5O5S2/c1-2-37-17-9-16-32-26(34)22-12-5-6-13-23(22)30-27(32)38-19-25(33)29-20-10-8-11-21(18-20)39(35,36)31-24-14-4-3-7-15-28-24/h5-6,8,10-13,18H,2-4,7,9,14-17,19H2,1H3,(H,28,31)(H,29,33)
InChIKeyLEIIXSXKUWYFJH-UHFFFAOYSA-N
MW571.73 g/mol
LogP3.80
Rot. Bonds11

About 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide

2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (PubChem CID 3665589) has the molecular formula C27H33N5O5S2 and a molecular weight of 571.73 g/mol. Its IUPAC name is 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
PubChem CID3665589
Molecular FormulaC27H33N5O5S2
Molecular Weight571.73 g/mol
Exact Mass571.19
IUPAC Name2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
SMILESCCOCCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nc2ccccc2c1=O
InChIInChI=1S/C27H33N5O5S2/c1-2-37-17-9-16-32-26(34)22-12-5-6-13-23(22)30-27(32)38-19-25(33)29-20-10-8-11-21(18-20)39(35,36)31-24-14-4-3-7-15-28-24/h5-6,8,10-13,18H,2-4,7,9,14-17,19H2,1H3,(H,28,31)(H,29,33)
InChIKeyLEIIXSXKUWYFJH-UHFFFAOYSA-N
XLogP3.80
TPSA131.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.73
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The IUPAC name of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide (CID 3665589) is 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The canonical SMILES for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is CCOCCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)NC3=NCCCCC3)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
The InChIKey is LEIIXSXKUWYFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S2/c1-2-37-17-9-16-32-26(34)22-12-5-6-13-23(22)30-27(32)38-19-25(33)29-20-10-8-11-21(18-20)39(35,36)31-24-14-4-3-7-15-28-24/h5-6,8,10-13,18H,2-4,7,9,14-17,19H2,1H3,(H,28,31)(H,29,33).
What are the key properties of 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide?
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide has a molecular weight of 571.73 g/mol, XLogP of 3.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide is sourced from PubChem (CID 3665589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).