methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C21H19ClN4O6S2 — CID 22196902

IUPACmethyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1
InChIInChI=1S/C21H19ClN4O6S2/c1-32-21(29)14-4-9-33-19(14)23-16(27)11-24-5-7-25(8-6-24)20(28)18-17(22)13-3-2-12(26(30)31)10-15(13)34-18/h2-4,9-10H,5-8,11H2,1H3,(H,23,27)
InChIKeyYBWYMKDBCFISNY-UHFFFAOYSA-N
MW522.99 g/mol
LogP3.71
Rot. Bonds6

About methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 22196902) has the molecular formula C21H19ClN4O6S2 and a molecular weight of 522.99 g/mol. Its IUPAC name is methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID22196902
Molecular FormulaC21H19ClN4O6S2
Molecular Weight522.99 g/mol
Exact Mass522.04
IUPAC Namemethyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1NC(=O)CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1
InChIInChI=1S/C21H19ClN4O6S2/c1-32-21(29)14-4-9-33-19(14)23-16(27)11-24-5-7-25(8-6-24)20(28)18-17(22)13-3-2-12(26(30)31)10-15(13)34-18/h2-4,9-10H,5-8,11H2,1H3,(H,23,27)
InChIKeyYBWYMKDBCFISNY-UHFFFAOYSA-N
XLogP3.71
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22196820
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 22196822
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22196819
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 22196869
N-(4-bromophenyl)-2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196826
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22196798
N-(3-cyanothiophen-2-yl)-2-[4-(3,6-dichloro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22196757
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 22196786
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 22196873
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 22196767
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 22772753
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196774

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 22196902) is methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1ccsc1NC(=O)CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1.
What is the InChIKey of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is YBWYMKDBCFISNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6S2/c1-32-21(29)14-4-9-33-19(14)23-16(27)11-24-5-7-25(8-6-24)20(28)18-17(22)13-3-2-12(26(30)31)10-15(13)34-18/h2-4,9-10H,5-8,11H2,1H3,(H,23,27).
What are the key properties of methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 522.99 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 22196902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).