oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C21H22ClN3O5S2 — CID 4941097

IUPACoxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl)OCC1CCCO1
InChIInChI=1S/C21H22ClN3O5S2/c22-17-13-5-1-2-6-15(13)32-18(17)20(28)24-21(31)25-8-7-23-19(27)14(25)10-16(26)30-11-12-4-3-9-29-12/h1-2,5-6,12,14H,3-4,7-11H2,(H,23,27)(H,24,28,31)
InChIKeyBADVSQBZDLADKJ-UHFFFAOYSA-N
MW496.01 g/mol
LogP2.48
Rot. Bonds5

About oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 4941097) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
PubChem CID4941097
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC Nameoxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
SMILESO=C(CC1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl)OCC1CCCO1
InChIInChI=1S/C21H22ClN3O5S2/c22-17-13-5-1-2-6-15(13)32-18(17)20(28)24-21(31)25-8-7-23-19(27)14(25)10-16(26)30-11-12-4-3-9-29-12/h1-2,5-6,12,14H,3-4,7-11H2,(H,23,27)(H,24,28,31)
InChIKeyBADVSQBZDLADKJ-UHFFFAOYSA-N
XLogP2.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate with MolForge

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Related Compounds

methyl 2-[(2S)-1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 2236757
[(2R)-oxolan-2-yl]methyl 2-[(2R)-1-[(2-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 42426669
oxolan-2-ylmethyl 2-[1-[[4-(2-methylpropoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4937580
oxolan-2-ylmethyl 2-[1-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4941151
oxolan-2-ylmethyl 2-[1-[[(E)-3-(4-methylphenyl)prop-2-enoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 6234787
[(2S)-oxolan-2-yl]methyl 2-[(2R)-1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 9293164
oxolan-2-ylmethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4956135
oxolan-2-ylmethyl 2-[1-[[3-bromo-4-(3-methylbutoxy)benzoyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 17339742
decyl 2-[1-(3-chloro-1-benzothiophene-2-carbonyl)-3-oxopiperazin-2-yl]acetate
CID 17093847
tert-butyl (2R)-3-oxo-2-[2-oxo-2-[[(2S)-oxolan-2-yl]methoxy]ethyl]piperazine-1-carboxylate
CID 7425635
2-methoxyethyl 2-[1-[(2-methylbenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4959366
3-chloro-N'-[4-(oxolan-2-ylmethoxy)benzoyl]-1-benzothiophene-2-carbohydrazide
CID 17222484

Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The IUPAC name of oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 4941097) is oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1sc2ccccc2c1Cl)OCC1CCCO1.
What is the InChIKey of oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
The InChIKey is BADVSQBZDLADKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c22-17-13-5-1-2-6-15(13)32-18(17)20(28)24-21(31)25-8-7-23-19(27)14(25)10-16(26)30-11-12-4-3-9-29-12/h1-2,5-6,12,14H,3-4,7-11H2,(H,23,27)(H,24,28,31).
What are the key properties of oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?
oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 496.01 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 2-[1-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4941097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).