2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid

C15H19NO3S — CID 61372064

IUPAC2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H19NO3S/c17-14(18)8-10-4-3-7-16(10)15(19)12-9-20-13-6-2-1-5-11(12)13/h9-10H,1-8H2,(H,17,18)
InChIKeyHKBLFWWSHKZZJX-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.71
Rot. Bonds3

About 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid

2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61372064) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
PubChem CID61372064
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)c1csc2c1CCCC2
InChIInChI=1S/C15H19NO3S/c17-14(18)8-10-4-3-7-16(10)15(19)12-9-20-13-6-2-1-5-11(12)13/h9-10H,1-8H2,(H,17,18)
InChIKeyHKBLFWWSHKZZJX-UHFFFAOYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 107069526
2-[1-(4-methylthiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 79802677
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 103400059
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
2-[1-(2,3-dihydro-1H-indene-5-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371055
2-[1-(2,5-dibromothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 107949088
2-[1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 154843973
2-[1-(2,5-dichlorothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 114020976
3-(2-benzylpyrrolidine-1-carbonyl)-5,6-dihydro-4H-1-benzothiophen-7-one
CID 91111967
4,5,6,7-tetrahydro-1-benzothiophen-3-yl-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]methanone
CID 42897346
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
2-[1-[4-[(dimethylamino)methyl]benzoyl]pyrrolidin-2-yl]acetic acid
CID 61372238

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid (CID 61372064) is 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)c1csc2c1CCCC2.
What is the InChIKey of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is HKBLFWWSHKZZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(18)8-10-4-3-7-16(10)15(19)12-9-20-13-6-2-1-5-11(12)13/h9-10H,1-8H2,(H,17,18).
What are the key properties of 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid?
2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61372064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).