2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid

C15H20N2O3S — CID 43521458

IUPAC2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C15H20N2O3S/c18-14(19)10-16-5-7-17(8-6-16)15(20)13-9-11-3-1-2-4-12(11)21-13/h9H,1-8,10H2,(H,18,19)
InChIKeyJWVXMULZJBQWDQ-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.47
Rot. Bonds3

About 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid

2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid (PubChem CID 43521458) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
PubChem CID43521458
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1
InChIInChI=1S/C15H20N2O3S/c18-14(19)10-16-5-7-17(8-6-16)15(20)13-9-11-3-1-2-4-12(11)21-13/h9H,1-8,10H2,(H,18,19)
InChIKeyJWVXMULZJBQWDQ-UHFFFAOYSA-N
XLogP1.47
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-pyrrolidin-1-yl-2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 31428014
(4-benzylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 685910
4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 110878490
2-morpholin-4-yl-1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 46603919
phenyl-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 7792036
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl(pyrrolidin-1-yl)methanone
CID 60644343
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616001
[4-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 37439394
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226250
[4-(pyridin-2-ylmethyl)piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 19616069
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 90484147
[4-(furan-2-ylmethyl)piperazin-1-yl]-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
CID 17249357

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid (CID 43521458) is 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)c2cc3c(s2)CCCC3)CC1.
What is the InChIKey of 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid?
The InChIKey is JWVXMULZJBQWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(19)10-16-5-7-17(8-6-16)15(20)13-9-11-3-1-2-4-12(11)21-13/h9H,1-8,10H2,(H,18,19).
What are the key properties of 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid?
2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid has a molecular weight of 308.40 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 43521458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).