2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide

C20H19ClN4O5S — CID 22196873

IUPAC2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)NCc1ccco1
InChIInChI=1S/C20H19ClN4O5S/c21-18-15-4-3-13(25(28)29)10-16(15)31-19(18)20(27)24-7-5-23(6-8-24)12-17(26)22-11-14-2-1-9-30-14/h1-4,9-10H,5-8,11-12H2,(H,22,26)
InChIKeyGYTCSHZSYVOXRY-UHFFFAOYSA-N
MW462.92 g/mol
LogP3.13
Rot. Bonds6

About 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide

2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 22196873) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
PubChem CID22196873
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)NCc1ccco1
InChIInChI=1S/C20H19ClN4O5S/c21-18-15-4-3-13(25(28)29)10-16(15)31-19(18)20(27)24-7-5-23(6-8-24)12-17(26)22-11-14-2-1-9-30-14/h1-4,9-10H,5-8,11-12H2,(H,22,26)
InChIKeyGYTCSHZSYVOXRY-UHFFFAOYSA-N
XLogP3.13
TPSA108.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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
methyl 2-[[2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 22196902
(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-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 22196774
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
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
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
(3-chloro-1-benzothiophen-2-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17148808
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]-4-(2,5-dimethylphenyl)thiophene-3-carboxylate
CID 22196819
(3-chloro-6-nitro-1-benzothiophen-2-yl)-[4-[[2-(3-methylphenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]methanone
CID 22196883

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide (CID 22196873) is 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide is O=C(CN1CCN(C(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)CC1)NCc1ccco1.
What is the InChIKey of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is GYTCSHZSYVOXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c21-18-15-4-3-13(25(28)29)10-16(15)31-19(18)20(27)24-7-5-23(6-8-24)12-17(26)22-11-14-2-1-9-30-14/h1-4,9-10H,5-8,11-12H2,(H,22,26).
What are the key properties of 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide?
2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 462.92 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-6-nitro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 22196873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).