(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one

C20H15FN2OS — CID 134850129

IUPAC(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESC#CCN/C(=C\C(=O)c1cccs1)c1ccc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C20H15FN2OS/c1-2-10-22-18(13-19(24)20-7-4-11-25-20)17-9-8-16(23-17)14-5-3-6-15(21)12-14/h1,3-9,11-13,22-23H,10H2/b18-13-
InChIKeySOCSIAPRKRPRMP-AQTBWJFISA-N
MW350.42 g/mol
LogP4.33
Rot. Bonds6

About (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one

(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 134850129) has the molecular formula C20H15FN2OS and a molecular weight of 350.42 g/mol. Its IUPAC name is (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID134850129
Molecular FormulaC20H15FN2OS
Molecular Weight350.42 g/mol
Exact Mass350.09
IUPAC Name(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one
SMILESC#CCN/C(=C\C(=O)c1cccs1)c1ccc(-c2cccc(F)c2)[nH]1
InChIInChI=1S/C20H15FN2OS/c1-2-10-22-18(13-19(24)20-7-4-11-25-20)17-9-8-16(23-17)14-5-3-6-15(21)12-14/h1,3-9,11-13,22-23H,10H2/b18-13-
InChIKeySOCSIAPRKRPRMP-AQTBWJFISA-N
XLogP4.33
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 3242546
CID 3242546
CID 3243313
CID 3243313
CID 71828780
CID 71828780
CID 134849442
CID 134849442
CID 134849858
CID 134849858
CID 134849859
CID 134849859
CID 134850122
CID 134850122
CID 134850123
CID 134850123
CID 134850124
CID 134850124
CID 134850126
CID 134850126
CID 134850128
CID 134850128
CID 134850171
CID 134850171

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one (CID 134850129) is (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one is C#CCN/C(=C\C(=O)c1cccs1)c1ccc(-c2cccc(F)c2)[nH]1.
What is the InChIKey of (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is SOCSIAPRKRPRMP-AQTBWJFISA-N. The full InChI is InChI=1S/C20H15FN2OS/c1-2-10-22-18(13-19(24)20-7-4-11-25-20)17-9-8-16(23-17)14-5-3-6-15(21)12-14/h1,3-9,11-13,22-23H,10H2/b18-13-.
What are the key properties of (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one?
(Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 350.42 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(3-fluorophenyl)-1H-pyrrol-2-yl]-3-(prop-2-ynylamino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 134850129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).