2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid

C14H14ClNO4S2 — CID 167779895

IUPAC2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid
SMILESCc1c(S(=O)(=O)N2CC(CC(=O)O)C2)sc2cccc(Cl)c12
InChIInChI=1S/C14H14ClNO4S2/c1-8-13-10(15)3-2-4-11(13)21-14(8)22(19,20)16-6-9(7-16)5-12(17)18/h2-4,9H,5-7H2,1H3,(H,17,18)
InChIKeyYVHJFUHWRCGZQZ-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.96
Rot. Bonds4

About 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid

2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid (PubChem CID 167779895) has the molecular formula C14H14ClNO4S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid
PubChem CID167779895
Molecular FormulaC14H14ClNO4S2
Molecular Weight359.86 g/mol
Exact Mass359.01
IUPAC Name2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid
SMILESCc1c(S(=O)(=O)N2CC(CC(=O)O)C2)sc2cccc(Cl)c12
InChIInChI=1S/C14H14ClNO4S2/c1-8-13-10(15)3-2-4-11(13)21-14(8)22(19,20)16-6-9(7-16)5-12(17)18/h2-4,9H,5-7H2,1H3,(H,17,18)
InChIKeyYVHJFUHWRCGZQZ-UHFFFAOYSA-N
XLogP2.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid (CID 167779895) is 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid is Cc1c(S(=O)(=O)N2CC(CC(=O)O)C2)sc2cccc(Cl)c12.
What is the InChIKey of 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid?
The InChIKey is YVHJFUHWRCGZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S2/c1-8-13-10(15)3-2-4-11(13)21-14(8)22(19,20)16-6-9(7-16)5-12(17)18/h2-4,9H,5-7H2,1H3,(H,17,18).
What are the key properties of 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid?
2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid has a molecular weight of 359.86 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 167779895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).