3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

C27H28Cl3N3O2S — CID 44533701

IUPAC3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CC[C@H](NC(=O)c2sc3ccccc3c2Cl)C1
InChIInChI=1S/C27H28Cl3N3O2S/c28-21-10-8-18(16-22(21)29)9-11-24(34)31-13-4-1-5-14-33-15-12-19(17-33)32-27(35)26-25(30)20-6-2-3-7-23(20)36-26/h2-3,6-11,16,19H,1,4-5,12-15,17H2,(H,31,34)(H,32,35)/b11-9+/t19-/m0/s1
InChIKeyNFKIBYINFWGIMG-JARZOMNASA-N
MW564.97 g/mol
LogP6.67
Rot. Bonds10

About 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 44533701) has the molecular formula C27H28Cl3N3O2S and a molecular weight of 564.97 g/mol. Its IUPAC name is 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID44533701
Molecular FormulaC27H28Cl3N3O2S
Molecular Weight564.97 g/mol
Exact Mass563.10
IUPAC Name3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CC[C@H](NC(=O)c2sc3ccccc3c2Cl)C1
InChIInChI=1S/C27H28Cl3N3O2S/c28-21-10-8-18(16-22(21)29)9-11-24(34)31-13-4-1-5-14-33-15-12-19(17-33)32-27(35)26-25(30)20-6-2-3-7-23(20)36-26/h2-3,6-11,16,19H,1,4-5,12-15,17H2,(H,31,34)(H,32,35)/b11-9+/t19-/m0/s1
InChIKeyNFKIBYINFWGIMG-JARZOMNASA-N
XLogP6.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.97
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1-benzothiophene-2-carboxamide
CID 24758175
N-[1-[1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)azetidin-3-yl]azetidin-3-yl]benzamide
CID 56925104
3-chloro-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 9111151
N-[2-(1-Benzo[b]thiophen-2-yl-cyclohexylamino)-ethyl]-2-(3,4-dichloro-phenyl)-acetamide
CID 9981744
2-benzo[b]thiophen-3-yl-N-[1-(3,4-dichlorobenzyl)pyrrolidin-3-yl]acetamide
CID 11353108
(S)-N-(1-(3,4-dichlorobenzyl)pyrrolidin-3-yl)-4-(thiophen-2-yl)benzamide
CID 44405452
N-((S)-1-(4-chlorobenzyl)pyrrolidin-3-yl)-3-(thiophen-2-yl)benzamide
CID 44405469
N-(4-{4-[(4-chlorophenyl)phenylmethyl)piperazin-1-yl]butyl}benzo[b]thiophen-2-carboxamide
CID 44436727
3-chloro-N-[3-[1-[5-[3-(3,4-dichlorophenyl)prop-2-enoylamino]pentyl]piperidin-4-yl]propyl]-1-benzothiophene-2-carboxamide
CID 44533712
3-chloro-N-[[1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]piperidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 44533722
N-(4-chlorophenethyl)-N-(piperidin-4-yl)benzo[b]thiophene-3-carboxamide
CID 44589667
3,6-dichloro-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1-benzothiophene-2-carboxamide
CID 1178241

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide (CID 44533701) is 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1CC[C@H](NC(=O)c2sc3ccccc3c2Cl)C1.
What is the InChIKey of 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is NFKIBYINFWGIMG-JARZOMNASA-N. The full InChI is InChI=1S/C27H28Cl3N3O2S/c28-21-10-8-18(16-22(21)29)9-11-24(34)31-13-4-1-5-14-33-15-12-19(17-33)32-27(35)26-25(30)20-6-2-3-7-23(20)36-26/h2-3,6-11,16,19H,1,4-5,12-15,17H2,(H,31,34)(H,32,35)/b11-9+/t19-/m0/s1.
What are the key properties of 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 564.97 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3S)-1-[5-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]pentyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44533701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).