(E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

C14H18N2O4S — CID 115357150

IUPAC(E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)CNC(=O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)16-11(17)7-15-13(20)9-6-10(21-8-9)4-5-12(18)19/h4-6,8H,7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)/b5-4+
InChIKeyAQIKMTWGCSWZCT-SNAWJCMRSA-N
MW310.38 g/mol
LogP1.49
Rot. Bonds5

About (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 115357150) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID115357150
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name(E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
SMILESCC(C)(C)NC(=O)CNC(=O)c1csc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c1-14(2,3)16-11(17)7-15-13(20)9-6-10(21-8-9)4-5-12(18)19/h4-6,8H,7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)/b5-4+
InChIKeyAQIKMTWGCSWZCT-SNAWJCMRSA-N
XLogP1.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(tert-butylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79684255
3-[4-(4-methoxybutylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692298
3-[4-(1,3-thiazol-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691555
3-[4-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79691939
3-[4-(2-pyridin-4-ylethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79692489
(E)-3-[4-(1,2-oxazol-3-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 81178535
3-[4-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690462
3-[4-[butan-2-yl(methyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79684008
3-[4-[bis(2-methoxyethyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79690979
3-[4-[(3-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 79683617
3-[4-(oxan-2-ylmethylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691181
3-[4-(heptan-2-ylcarbamoyl)thiophen-2-yl]prop-2-enoic acid
CID 79691741

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid (CID 115357150) is (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is CC(C)(C)NC(=O)CNC(=O)c1csc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is AQIKMTWGCSWZCT-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-14(2,3)16-11(17)7-15-13(20)9-6-10(21-8-9)4-5-12(18)19/h4-6,8H,7H2,1-3H3,(H,15,20)(H,16,17)(H,18,19)/b5-4+.
What are the key properties of (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-(tert-butylamino)-2-oxoethyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 115357150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).