(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid

C16H19NO3S — CID 80609823

IUPAC(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(=O)NCC2CCCCS2)c1
InChIInChI=1S/C16H19NO3S/c18-15(19)8-7-12-4-3-5-13(10-12)16(20)17-11-14-6-1-2-9-21-14/h3-5,7-8,10,14H,1-2,6,9,11H2,(H,17,20)(H,18,19)/b8-7+
InChIKeyZNPKMXRIKGHXDQ-BQYQJAHWSA-N
MW305.40 g/mol
LogP2.80
Rot. Bonds5

About (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 80609823) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID80609823
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(C(=O)NCC2CCCCS2)c1
InChIInChI=1S/C16H19NO3S/c18-15(19)8-7-12-4-3-5-13(10-12)16(20)17-11-14-6-1-2-9-21-14/h3-5,7-8,10,14H,1-2,6,9,11H2,(H,17,20)(H,18,19)/b8-7+
InChIKeyZNPKMXRIKGHXDQ-BQYQJAHWSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.80
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

3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
(E)-3-[3-(thiolan-2-ylmethylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115341006
3-amino-N-(thian-2-ylmethyl)benzamide
CID 80594846
(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 80612372
(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 80586037
3-[3-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 76907329
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-[3-(1,4-dioxan-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907237
(E)-3-[3-[(2-methylthiolan-2-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 80743998
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
2,6-dichloro-N-(thian-2-ylmethyl)pyridine-4-carboxamide
CID 80600468
(E)-3-[3-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 106383266

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid (CID 80609823) is (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(C(=O)NCC2CCCCS2)c1.
What is the InChIKey of (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is ZNPKMXRIKGHXDQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-15(19)8-7-12-4-3-5-13(10-12)16(20)17-11-14-6-1-2-9-21-14/h3-5,7-8,10,14H,1-2,6,9,11H2,(H,17,20)(H,18,19)/b8-7+.
What are the key properties of (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 305.40 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(thian-2-ylmethylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 80609823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).