(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

C14H18N2O4S — CID 79999590

IUPAC(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCCC(=O)N(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-9-8-11(21-10(9)4-5-13(18)19)14(20)15-7-6-12(17)16(2)3/h4-5,8H,6-7H2,1-3H3,(H,15,20)(H,18,19)/b5-4+
InChIKeyZUXWZTWTMHKCBP-SNAWJCMRSA-N
MW310.38 g/mol
LogP1.36
Rot. Bonds6

About (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (PubChem CID 79999590) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
PubChem CID79999590
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
SMILESCc1cc(C(=O)NCCC(=O)N(C)C)sc1/C=C/C(=O)O
InChIInChI=1S/C14H18N2O4S/c1-9-8-11(21-10(9)4-5-13(18)19)14(20)15-7-6-12(17)16(2)3/h4-5,8H,6-7H2,1-3H3,(H,15,20)(H,18,19)/b5-4+
InChIKeyZUXWZTWTMHKCBP-SNAWJCMRSA-N
XLogP1.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.36
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

(E)-3-[5-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79999789
3-[5-(3-methoxypropylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997161
(E)-3-[3-methyl-5-[2-(methylsulfamoyl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106342219
3-[3-methyl-5-(3-methylsulfanylpropylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79997109
3-[5-[(2-amino-2-oxoethyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996300
3-[5-[ethyl(methyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997164
(E)-3-[3-methyl-5-(3-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 106331166
(E)-3-[5-(1H-imidazol-2-ylmethylcarbamoyl)-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79997622
(E)-3-[3-methyl-5-[(1-methylpyrazol-3-yl)methylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 82873784
(E)-3-[3-methyl-5-[[1-(trifluoromethyl)cyclopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 106217915
(E)-3-[3-methyl-5-(2-methylpentan-3-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79996479
3-[5-[(2,2-dimethylcyclopropyl)carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid
CID 79996314

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid (CID 79999590) is (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is Cc1cc(C(=O)NCCC(=O)N(C)C)sc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZUXWZTWTMHKCBP-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-8-11(21-10(9)4-5-13(18)19)14(20)15-7-6-12(17)16(2)3/h4-5,8H,6-7H2,1-3H3,(H,15,20)(H,18,19)/b5-4+.
What are the key properties of (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-3-methylthiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 79999590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).