methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

C19H17ClFN3O5S — CID 6975983

IUPACmethyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C19H17ClFN3O5S/c1-29-19(28)16-12(5-8-30-16)23-14(25)9-13-17(26)22-6-7-24(13)18(27)15-10(20)3-2-4-11(15)21/h2-5,8,13H,6-7,9H2,1H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyPVBDXWMMVJBORD-ZDUSSCGKSA-N
MW453.88 g/mol
LogP2.30
Rot. Bonds5

About methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 6975983) has the molecular formula C19H17ClFN3O5S and a molecular weight of 453.88 g/mol. Its IUPAC name is methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID6975983
Molecular FormulaC19H17ClFN3O5S
Molecular Weight453.88 g/mol
Exact Mass453.06
IUPAC Namemethyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1c(F)cccc1Cl
InChIInChI=1S/C19H17ClFN3O5S/c1-29-19(28)16-12(5-8-30-16)23-14(25)9-13-17(26)22-6-7-24(13)18(27)15-10(20)3-2-4-11(15)21/h2-5,8,13H,6-7,9H2,1H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyPVBDXWMMVJBORD-ZDUSSCGKSA-N
XLogP2.30
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate with MolForge

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Related Compounds

methyl 3-[[2-[3-oxo-1-[(4-phenylmethoxyphenyl)carbamoyl]piperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2813546
methyl 2-[1-(2,6-difluorobenzoyl)-3-oxopiperazin-2-yl]acetate
CID 3994011
methyl 3-[[2-[1-(2-cyanophenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate
CID 2813931
2-[(2R)-1-(4-chlorobenzoyl)-3-oxopiperazin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6975965
N-(2-chlorophenyl)-2-[(2S)-1-[2-(4-methylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 29045076
(2S)-N-(3,4-dichlorophenyl)-2-[2-(2-methoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 2014037
methyl 3-[[2-(2,3-dichlorophenyl)sulfanylacetyl]amino]thiophene-2-carboxylate
CID 3288681
(2R)-2-[2-(2-chloroanilino)-2-oxoethyl]-N-cyclohexyl-3-oxopiperazine-1-carboxamide
CID 41281654
4-(2-chlorothiophene-3-carbonyl)-3-methylpiperazin-2-one
CID 171677198
N-(2-chlorophenyl)-2-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43854527
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
methyl 3-[[2-[(3R)-3-methylpiperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 104975578

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate (CID 6975983) is methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)c1c(F)cccc1Cl.
What is the InChIKey of methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is PVBDXWMMVJBORD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H17ClFN3O5S/c1-29-19(28)16-12(5-8-30-16)23-14(25)9-13-17(26)22-6-7-24(13)18(27)15-10(20)3-2-4-11(15)21/h2-5,8,13H,6-7,9H2,1H3,(H,22,26)(H,23,25)/t13-/m0/s1.
What are the key properties of methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 453.88 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2S)-1-(2-chloro-6-fluorobenzoyl)-3-oxopiperazin-2-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 6975983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).