(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

C15H12ClNO3S — CID 107630203

IUPAC(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(Cl)c(NC(=O)c2ccc(/C=C/C(=O)O)s2)c1
InChIInChI=1S/C15H12ClNO3S/c1-9-2-5-11(16)12(8-9)17-15(20)13-6-3-10(21-13)4-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b7-4+
InChIKeyVBGSVHSHAIRADZ-QPJJXVBHSA-N
MW321.79 g/mol
LogP4.06
Rot. Bonds4

About (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 107630203) has the molecular formula C15H12ClNO3S and a molecular weight of 321.79 g/mol. Its IUPAC name is (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID107630203
Molecular FormulaC15H12ClNO3S
Molecular Weight321.79 g/mol
Exact Mass321.02
IUPAC Name(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCc1ccc(Cl)c(NC(=O)c2ccc(/C=C/C(=O)O)s2)c1
InChIInChI=1S/C15H12ClNO3S/c1-9-2-5-11(16)12(8-9)17-15(20)13-6-3-10(21-13)4-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b7-4+
InChIKeyVBGSVHSHAIRADZ-QPJJXVBHSA-N
XLogP4.06
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 54.06
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-[5-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906875
3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907271
3-[5-[(3-chloro-4-fluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907062
3-[5-[(3,5-difluorophenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906313
(E)-3-[5-[(2-methylsulfanylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 107642897
(E)-3-[5-(2-chloro-4-methylphenyl)thiophen-2-yl]prop-2-enoic acid
CID 43331640
(E)-3-[5-[(5,6-dimethyl-1,2,4-triazin-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 114389191
3-[5-[(6-methyl-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906560
3-[5-[(5-chloro-2-pyridinyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907033
3-[5-[(4-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906690
3-[5-[(2-methylpyrazol-3-yl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76930156
3-[5-[(3-ethylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76906343

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 107630203) is (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is Cc1ccc(Cl)c(NC(=O)c2ccc(/C=C/C(=O)O)s2)c1.
What is the InChIKey of (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is VBGSVHSHAIRADZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c1-9-2-5-11(16)12(8-9)17-15(20)13-6-3-10(21-13)4-7-14(18)19/h2-8H,1H3,(H,17,20)(H,18,19)/b7-4+.
What are the key properties of (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 321.79 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(2-chloro-5-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 107630203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).