(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid

C15H16ClNO3S — CID 107298029

IUPAC(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC2CCSC2)cc1Cl
InChIInChI=1S/C15H16ClNO3S/c16-13-7-12(2-1-11(13)3-4-14(18)19)15(20)17-8-10-5-6-21-9-10/h1-4,7,10H,5-6,8-9H2,(H,17,20)(H,18,19)/b4-3+
InChIKeyCHFOCHJUUQLFLN-ONEGZZNKSA-N
MW325.82 g/mol
LogP2.92
Rot. Bonds5

About (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 107298029) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID107298029
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCC2CCSC2)cc1Cl
InChIInChI=1S/C15H16ClNO3S/c16-13-7-12(2-1-11(13)3-4-14(18)19)15(20)17-8-10-5-6-21-9-10/h1-4,7,10H,5-6,8-9H2,(H,17,20)(H,18,19)/b4-3+
InChIKeyCHFOCHJUUQLFLN-ONEGZZNKSA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-(thiolan-3-ylmethyl)-1H-pyridine-4-carboxamide
CID 107342929
4-iodo-N-(thiolan-3-ylmethyl)benzamide
CID 107296392
(E)-3-[2-chloro-4-[2-(dimethylamino)ethylcarbamoyl]phenyl]prop-2-enoic acid
CID 81307404
(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81295028
(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid
CID 102700386
(E)-3-[4-(thiolan-3-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107297397
2-amino-N-(thiolan-3-ylmethyl)pyridine-4-carboxamide
CID 107298151
4-amino-3-methoxy-N-(thiolan-3-ylmethyl)benzamide
CID 107294730
2-oxo-N-(thiolan-3-ylmethyl)-1,3-dihydroindole-5-carboxamide
CID 107297840
3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
(E)-3-[2-chloro-4-(1-methoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308004
(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81293765

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid (CID 107298029) is (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)NCC2CCSC2)cc1Cl.
What is the InChIKey of (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is CHFOCHJUUQLFLN-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c16-13-7-12(2-1-11(13)3-4-14(18)19)15(20)17-8-10-5-6-21-9-10/h1-4,7,10H,5-6,8-9H2,(H,17,20)(H,18,19)/b4-3+.
What are the key properties of (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 325.82 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 107298029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).