[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

C14H15N3O5S3 — CID 133424283

IUPAC[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)s1
InChIInChI=1S/C14H15N3O5S3/c1-25(21,22)12-9-10(17(19)20)14(24-12)16-6-4-15(5-7-16)13(18)11-3-2-8-23-11/h2-3,8-9H,4-7H2,1H3
InChIKeyHIOWHCJXPAZQSV-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.08
Rot. Bonds4

About [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone

[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 133424283) has the molecular formula C14H15N3O5S3 and a molecular weight of 401.49 g/mol. Its IUPAC name is [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID133424283
Molecular FormulaC14H15N3O5S3
Molecular Weight401.49 g/mol
Exact Mass401.02
IUPAC Name[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)s1
InChIInChI=1S/C14H15N3O5S3/c1-25(21,22)12-9-10(17(19)20)14(24-12)16-6-4-15(5-7-16)13(18)11-3-2-8-23-11/h2-3,8-9H,4-7H2,1H3
InChIKeyHIOWHCJXPAZQSV-UHFFFAOYSA-N
XLogP2.08
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-1,3-thiazole
CID 133440701
1-(4-methoxyphenyl)-4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazine
CID 133424017
(3S)-1-(5-methylsulfonyl-3-nitrothiophen-2-yl)pyrrolidin-3-ol
CID 75397596
1-[5-(4-acetylpiperazin-1-yl)-4-nitrothiophen-2-yl]ethanone
CID 115964021
2-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18115116
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 41186685
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 112502848
(E)-3-(2-nitrophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9022688
2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 3988636
(4-methylsulfanyl-3-nitrophenyl)-[2-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]phenyl]methanone
CID 32905063
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 32756616

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone (CID 133424283) is [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is CS(=O)(=O)c1cc([N+](=O)[O-])c(N2CCN(C(=O)c3cccs3)CC2)s1.
What is the InChIKey of [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HIOWHCJXPAZQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S3/c1-25(21,22)12-9-10(17(19)20)14(24-12)16-6-4-15(5-7-16)13(18)11-3-2-8-23-11/h2-3,8-9H,4-7H2,1H3.
What are the key properties of [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone?
[4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 401.49 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylsulfonyl-3-nitrothiophen-2-yl)piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 133424283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).