(2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one

C18H17NOS — CID 143790626

IUPAC(2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C=C/C)C(=O)c1c(-c2ccccc2)csc1N
InChIInChI=1S/C18H17NOS/c1-3-8-14(9-4-2)17(20)16-15(12-21-18(16)19)13-10-6-5-7-11-13/h3-12H,1,19H2,2H3/b9-4-,14-8+
InChIKeyMNLHUQYKDRKZBQ-MPIKLPQRSA-N
MW295.41 g/mol
LogP4.87
Rot. Bonds5

About (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one

(2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one (PubChem CID 143790626) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
PubChem CID143790626
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name(2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
SMILESC=C/C=C(\C=C/C)C(=O)c1c(-c2ccccc2)csc1N
InChIInChI=1S/C18H17NOS/c1-3-8-14(9-4-2)17(20)16-15(12-21-18(16)19)13-10-6-5-7-11-13/h3-12H,1,19H2,2H3/b9-4-,14-8+
InChIKeyMNLHUQYKDRKZBQ-MPIKLPQRSA-N
XLogP4.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,N-diethyl-4-phenylthiophene-3-carboxamide
CID 82056870
ethyl 2-amino-4-phenylthiophene-3-carboxylate;hydrochloride
CID 170911124
2-amino-4-pyridin-3-ylthiophene-3-carboxylic acid
CID 70232661
ethyl 2-amino-4-(3-methylphenyl)thiophene-3-carboxylate
CID 3713155
2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylic acid
CID 53443474
[(3E)-3-ethenyl-2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-phenylhexa-1,3,5-trienyl]benzene
CID 142373254
benzyl 2-amino-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 71614908
N-ethyl-N-[3-[ethyl-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]propyl]benzamide
CID 143859696
(2-carbamoylphenyl)methyl (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
CID 143135294
methyl 2,4-diphenylthiophene-3-carboxylate
CID 12733358
N-[(4-aminophenyl)methylideneamino]-2-prop-1-enylpenta-2,4-dienamide
CID 123733247
1-[2-amino-4-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethanone
CID 65354727

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The IUPAC name of (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one (CID 143790626) is (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one.
What is the SMILES notation for (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The canonical SMILES for (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one is C=C/C=C(\C=C/C)C(=O)c1c(-c2ccccc2)csc1N.
What is the InChIKey of (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
The InChIKey is MNLHUQYKDRKZBQ-MPIKLPQRSA-N. The full InChI is InChI=1S/C18H17NOS/c1-3-8-14(9-4-2)17(20)16-15(12-21-18(16)19)13-10-6-5-7-11-13/h3-12H,1,19H2,2H3/b9-4-,14-8+.
What are the key properties of (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one?
(2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one has a molecular weight of 295.41 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(2-amino-4-phenylthiophen-3-yl)-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one is sourced from PubChem (CID 143790626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).