(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid

C14H21NO4S2 — CID 103521687

IUPAC(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)CCS(=O)(=O)NCc1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C14H21NO4S2/c1-14(2,3)8-9-21(18,19)15-10-12-5-4-11(20-12)6-7-13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17)/b7-6+
InChIKeyVELMSVXQRBTSOE-VOTSOKGWSA-N
MW331.46 g/mol
LogP2.70
Rot. Bonds7

About (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 103521687) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID103521687
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)CCS(=O)(=O)NCc1ccc(/C=C/C(=O)O)s1
InChIInChI=1S/C14H21NO4S2/c1-14(2,3)8-9-21(18,19)15-10-12-5-4-11(20-12)6-7-13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17)/b7-6+
InChIKeyVELMSVXQRBTSOE-VOTSOKGWSA-N
XLogP2.70
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(Difluoromethylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 77033970
3-[5-[(Difluoromethylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 77034079
3-[2-[(Difluoromethylsulfonylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 80482222
(E)-3-[5-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114812720
(E)-3-[5-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-2-yl]prop-2-enoic acid
CID 114812725
(E)-3-[2-[(2,2,2-trifluoroethylsulfamoylamino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 114812736
(Z)-but-2-enedioic acid;N-chloro-1-thiophen-2-ylmethanamine
CID 161479654
But-2-enedioic acid;1-thiophen-2-ylpropan-1-amine
CID 164100280
2-(2-Thiophen-2-ylethylsulfamoyl)acetic acid
CID 28773732
(E)-3-[4-(thiophen-2-ylmethylsulfamoyl)phenyl]prop-2-enoic acid
CID 43093061
2-(1-Thiophen-2-ylethylsulfamoyl)acetic acid
CID 43361839
3-(1-Thiophen-2-ylethylsulfamoyl)propanoic acid
CID 43361840

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid (CID 103521687) is (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid is CC(C)(C)CCS(=O)(=O)NCc1ccc(/C=C/C(=O)O)s1.
What is the InChIKey of (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is VELMSVXQRBTSOE-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-14(2,3)8-9-21(18,19)15-10-12-5-4-11(20-12)6-7-13(16)17/h4-7,15H,8-10H2,1-3H3,(H,16,17)/b7-6+.
What are the key properties of (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 331.46 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[(3,3-dimethylbutylsulfonylamino)methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 103521687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).