4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene

C29H33BrClF2NO3S — CID 143954323

IUPAC4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.CC.CC.O=C(O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)Cc1ccc(F)cc1Cl
InChIInChI=1S/C20H13BrClF2NO3S.C5H8.2C2H6/c21-12-4-1-10(2-5-12)14-9-29-19(17(14)20(27)28)25-18(26)16(24)7-11-3-6-13(23)8-15(11)22;1-3-5-4-2;2*1-2/h1-6,8-9,16H,7H2,(H,25,26)(H,27,28);3-5H,1H2,2H3;2*1-2H3/b;5-4-;;
InChIKeyFVCFBLSJWZQVRW-ZGVDEOGJSA-N
MW629.01 g/mol
LogP9.99
Rot. Bonds7

About 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene

4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene (PubChem CID 143954323) has the molecular formula C29H33BrClF2NO3S and a molecular weight of 629.01 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene
PubChem CID143954323
Molecular FormulaC29H33BrClF2NO3S
Molecular Weight629.01 g/mol
Exact Mass627.10
IUPAC Name4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene
SMILESC=C/C=C\C.CC.CC.O=C(O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)Cc1ccc(F)cc1Cl
InChIInChI=1S/C20H13BrClF2NO3S.C5H8.2C2H6/c21-12-4-1-10(2-5-12)14-9-29-19(17(14)20(27)28)25-18(26)16(24)7-11-3-6-13(23)8-15(11)22;1-3-5-4-2;2*1-2/h1-6,8-9,16H,7H2,(H,25,26)(H,27,28);3-5H,1H2,2H3;2*1-2H3/b;5-4-;;
InChIKeyFVCFBLSJWZQVRW-ZGVDEOGJSA-N
XLogP9.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.01
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene?
The IUPAC name of 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene (CID 143954323) is 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene.
What is the SMILES notation for 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene?
The canonical SMILES for 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene is C=C/C=C\C.CC.CC.O=C(O)c1c(-c2ccc(Br)cc2)csc1NC(=O)C(F)Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene?
The InChIKey is FVCFBLSJWZQVRW-ZGVDEOGJSA-N. The full InChI is InChI=1S/C20H13BrClF2NO3S.C5H8.2C2H6/c21-12-4-1-10(2-5-12)14-9-29-19(17(14)20(27)28)25-18(26)16(24)7-11-3-6-13(23)8-15(11)22;1-3-5-4-2;2*1-2/h1-6,8-9,16H,7H2,(H,25,26)(H,27,28);3-5H,1H2,2H3;2*1-2H3/b;5-4-;;.
What are the key properties of 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene?
4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene has a molecular weight of 629.01 g/mol, XLogP of 9.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[[3-(2-chloro-4-fluorophenyl)-2-fluoropropanoyl]amino]thiophene-3-carboxylic acid;ethane;(3Z)-penta-1,3-diene is sourced from PubChem (CID 143954323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).