4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C21H22N4O3S2 — CID 42795630

IUPAC4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=C1CCCN1CCCn1cnc2sc3c(c2c1=O)CCN(C(=O)c1cccs1)C3
InChIInChI=1S/C21H22N4O3S2/c26-17-5-1-7-23(17)8-3-9-25-13-22-19-18(21(25)28)14-6-10-24(12-16(14)30-19)20(27)15-4-2-11-29-15/h2,4,11,13H,1,3,5-10,12H2
InChIKeyQZUGHFQBKJHAQA-UHFFFAOYSA-N
MW442.57 g/mol
LogP2.73
Rot. Bonds5

About 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 42795630) has the molecular formula C21H22N4O3S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID42795630
Molecular FormulaC21H22N4O3S2
Molecular Weight442.57 g/mol
Exact Mass442.11
IUPAC Name4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESO=C1CCCN1CCCn1cnc2sc3c(c2c1=O)CCN(C(=O)c1cccs1)C3
InChIInChI=1S/C21H22N4O3S2/c26-17-5-1-7-23(17)8-3-9-25-13-22-19-18(21(25)28)14-6-10-24(12-16(14)30-19)20(27)15-4-2-11-29-15/h2,4,11,13H,1,3,5-10,12H2
InChIKeyQZUGHFQBKJHAQA-UHFFFAOYSA-N
XLogP2.73
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Related Compounds

11-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7350212
11-(3-phenylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7415556
4-[2-(3,4-dimethoxyphenyl)ethyl]-11-(2-methoxybenzoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795984
4-[2-(dimethylamino)ethyl]-11-(3,3-dimethylbutanoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794432
11-(3-chloro-2,2-dimethylpropanoyl)-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7406061
11-(2-fluorobenzoyl)-4-prop-2-enyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794478
4-(oxolan-2-ylmethyl)-11-[4-(trifluoromethyl)benzoyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42796023
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
tert-butyl 4-[2-(2-fluorophenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxylate
CID 155534154
11-(2-fluorobenzoyl)-4-[(4-fluorophenyl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794463
11-(4-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42795608
11-(2-methylbenzoyl)-4-[[(2R)-oxolan-2-yl]methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7494914

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 42795630) is 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is O=C1CCCN1CCCn1cnc2sc3c(c2c1=O)CCN(C(=O)c1cccs1)C3.
What is the InChIKey of 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is QZUGHFQBKJHAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S2/c26-17-5-1-7-23(17)8-3-9-25-13-22-19-18(21(25)28)14-6-10-24(12-16(14)30-19)20(27)15-4-2-11-29-15/h2,4,11,13H,1,3,5-10,12H2.
What are the key properties of 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 442.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-oxopyrrolidin-1-yl)propyl]-11-(thiophene-2-carbonyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 42795630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).