2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid

C12H14ClNO3S — CID 76882179

IUPAC2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C12H14ClNO3S/c1-8(2)14(7-12(16)17)11(15)6-4-9-3-5-10(13)18-9/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeySTKTYNYRVQTTNJ-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.74
Rot. Bonds5

About 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid

2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid (PubChem CID 76882179) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
PubChem CID76882179
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)C=Cc1ccc(Cl)s1
InChIInChI=1S/C12H14ClNO3S/c1-8(2)14(7-12(16)17)11(15)6-4-9-3-5-10(13)18-9/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeySTKTYNYRVQTTNJ-UHFFFAOYSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid (CID 76882179) is 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)C=Cc1ccc(Cl)s1.
What is the InChIKey of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid?
The InChIKey is STKTYNYRVQTTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c1-8(2)14(7-12(16)17)11(15)6-4-9-3-5-10(13)18-9/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid?
2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid has a molecular weight of 287.77 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chlorothiophen-2-yl)prop-2-enoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 76882179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).