(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C18H23N3O3S2 — CID 51252260

IUPAC(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1
InChIInChI=1S/C18H23N3O3S2/c1-26(23,24)21-12-10-19(11-13-21)17(22)16-14-6-2-3-7-15(14)25-18(16)20-8-4-5-9-20/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyMUSIJRICLITNST-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.13
Rot. Bonds3

About (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 51252260) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID51252260
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1
InChIInChI=1S/C18H23N3O3S2/c1-26(23,24)21-12-10-19(11-13-21)17(22)16-14-6-2-3-7-15(14)25-18(16)20-8-4-5-9-20/h4-5,8-9H,2-3,6-7,10-13H2,1H3
InChIKeyMUSIJRICLITNST-UHFFFAOYSA-N
XLogP2.13
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

piperidin-1-yl-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 36675721
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154742104
[(3S)-3-hydroxypyrrolidin-1-yl]-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 111695004
(3-hydroxypiperidin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 110880456
[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 46561493
(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 91956479
4-[4-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 46565832
(4-methylsulfonylpiperazin-1-yl)-(3-pyrrol-1-ylphenyl)methanone
CID 39346910
[(3R)-3-methylpiperidin-1-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 36706847
N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26720387
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 9490032
methyl 1-[2-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 30118416

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 51252260) is (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1.
What is the InChIKey of (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is MUSIJRICLITNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-26(23,24)21-12-10-19(11-13-21)17(22)16-14-6-2-3-7-15(14)25-18(16)20-8-4-5-9-20/h4-5,8-9H,2-3,6-7,10-13H2,1H3.
What are the key properties of (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 393.53 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 51252260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).