(E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid

C14H13O2PS — CID 142073122

IUPAC(E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid
SMILESC/C(=C\c1cc(-c2ccccc2)c(P)s1)C(=O)O
InChIInChI=1S/C14H13O2PS/c1-9(13(15)16)7-11-8-12(14(17)18-11)10-5-3-2-4-6-10/h2-8H,17H2,1H3,(H,15,16)/b9-7+
InChIKeyMFZQIGYTLZWUKA-VQHVLOKHSA-N
MW276.30 g/mol
LogP3.40
Rot. Bonds3

About (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid

(E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid (PubChem CID 142073122) has the molecular formula C14H13O2PS and a molecular weight of 276.30 g/mol. Its IUPAC name is (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid
PubChem CID142073122
Molecular FormulaC14H13O2PS
Molecular Weight276.30 g/mol
Exact Mass276.04
IUPAC Name(E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid
SMILESC/C(=C\c1cc(-c2ccccc2)c(P)s1)C(=O)O
InChIInChI=1S/C14H13O2PS/c1-9(13(15)16)7-11-8-12(14(17)18-11)10-5-3-2-4-6-10/h2-8H,17H2,1H3,(H,15,16)/b9-7+
InChIKeyMFZQIGYTLZWUKA-VQHVLOKHSA-N
XLogP3.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(1-benzothiophen-3-yl)prop-2-enoic acid
CID 15363017
(Z)-2-hydroxy-3-(4-thiophen-3-ylphenyl)prop-2-enoic acid
CID 155518506
(Z)-3-phenyl-3-thiophen-2-ylprop-2-enoic acid
CID 19421701
3-[5-(4-Fluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 16227727
(E)-3-(5-methylthiophen-2-yl)-2-phenylprop-2-enoic acid
CID 51031630
(E)-3-(5-Phenylthiophen-2-YL)acrylic acid
CID 6235492
3-(1-Benzothiophen-3-yl)prop-2-enoic acid
CID 53427004
2-(Phenyl(thiophen-2-yl)methylene)succinic acid
CID 132277403
3-[5-(2-Fluorophenyl)thiophen-2-yl]prop-2-enoic acid
CID 17535113
3-[5-(2-Fluoro-phenyl)-thiophen-2-yl]-acrylic Acid
CID 53412006
3-[5-(4-Fluoro-phenyl)-thiophen-2-yl]-acrylic acid
CID 53412010
2-Fluoro-3-[(3-methylthiophen-2-yl)methyl]pent-2-enoic acid
CID 66982984

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid (CID 142073122) is (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid is C/C(=C\c1cc(-c2ccccc2)c(P)s1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is MFZQIGYTLZWUKA-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H13O2PS/c1-9(13(15)16)7-11-8-12(14(17)18-11)10-5-3-2-4-6-10/h2-8H,17H2,1H3,(H,15,16)/b9-7+.
What are the key properties of (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid?
(E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 276.30 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(4-phenyl-5-phosphanylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 142073122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).