(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

C15H19NO4S — CID 114952495

IUPAC(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(CC1(O)CCCC1)C(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C15H19NO4S/c1-16(10-15(20)7-2-3-8-15)14(19)13-11(6-9-21-13)4-5-12(17)18/h4-6,9,20H,2-3,7-8,10H2,1H3,(H,17,18)/b5-4+
InChIKeyLFSLOPBGVUCEGK-SNAWJCMRSA-N
MW309.39 g/mol
LogP2.22
Rot. Bonds5

About (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (PubChem CID 114952495) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
PubChem CID114952495
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
SMILESCN(CC1(O)CCCC1)C(=O)c1sccc1/C=C/C(=O)O
InChIInChI=1S/C15H19NO4S/c1-16(10-15(20)7-2-3-8-15)14(19)13-11(6-9-21-13)4-5-12(17)18/h4-6,9,20H,2-3,7-8,10H2,1H3,(H,17,18)/b5-4+
InChIKeyLFSLOPBGVUCEGK-SNAWJCMRSA-N
XLogP2.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid (CID 114952495) is (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is CN(CC1(O)CCCC1)C(=O)c1sccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
The InChIKey is LFSLOPBGVUCEGK-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-16(10-15(20)7-2-3-8-15)14(19)13-11(6-9-21-13)4-5-12(17)18/h4-6,9,20H,2-3,7-8,10H2,1H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(1-hydroxycyclopentyl)methyl-methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 114952495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).