(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

C14H20N2O4S2 — CID 91956479

IUPAC(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)sc2c1CCC2
InChIInChI=1S/C14H20N2O4S2/c1-20-12-10-4-3-5-11(10)21-13(12)14(17)15-6-8-16(9-7-15)22(2,18)19/h3-9H2,1-2H3
InChIKeyROMBUQQJYLXJNV-UHFFFAOYSA-N
MW344.46 g/mol
LogP0.96
Rot. Bonds3

About (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone

(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 91956479) has the molecular formula C14H20N2O4S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID91956479
Molecular FormulaC14H20N2O4S2
Molecular Weight344.46 g/mol
Exact Mass344.09
IUPAC Name(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCOc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)sc2c1CCC2
InChIInChI=1S/C14H20N2O4S2/c1-20-12-10-4-3-5-11(10)21-13(12)14(17)15-6-8-16(9-7-15)22(2,18)19/h3-9H2,1-2H3
InChIKeyROMBUQQJYLXJNV-UHFFFAOYSA-N
XLogP0.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 91956582
(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 91956550
(4-methylsulfonylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1148012
(4-methylsulfonylpiperazin-1-yl)-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 51252260
(4-methoxy-2,3,5-trimethylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809910
3-methoxy-N-(1-methylpiperidin-4-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 91956489
2,3-dihydro-1H-inden-5-yl-(4-methylsulfonylpiperazin-1-yl)methanone
CID 51305538
(4,5-dimethoxy-2-methylphenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110809921
5-(4-methylsulfonylpiperazine-1-carbonyl)thiophene-2-carboxylic acid
CID 60721956
(4-methylsulfonylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 51305545
(3,5-dibromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 103907500
N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 91956498

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone (CID 91956479) is (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is COc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)sc2c1CCC2.
What is the InChIKey of (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is ROMBUQQJYLXJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S2/c1-20-12-10-4-3-5-11(10)21-13(12)14(17)15-6-8-16(9-7-15)22(2,18)19/h3-9H2,1-2H3.
What are the key properties of (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone?
(3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 344.46 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 91956479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).