N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

C23H19F2N3O4S2 — CID 89238238

IUPACN-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCc3ccc(F)c(F)c3)cc1)C2
InChIInChI=1S/C23H19F2N3O4S2/c1-2-21(29)27-22-10-16-12-28(13-20(16)33-22)34(31,32)17-6-4-15(5-7-17)23(30)26-11-14-3-8-18(24)19(25)9-14/h2-10H,1,11-13H2,(H,26,30)(H,27,29)
InChIKeyAAEHNWFYTWIAHG-UHFFFAOYSA-N
MW503.55 g/mol
LogP3.79
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide

N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (PubChem CID 89238238) has the molecular formula C23H19F2N3O4S2 and a molecular weight of 503.55 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
PubChem CID89238238
Molecular FormulaC23H19F2N3O4S2
Molecular Weight503.55 g/mol
Exact Mass503.08
IUPAC NameN-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCc3ccc(F)c(F)c3)cc1)C2
InChIInChI=1S/C23H19F2N3O4S2/c1-2-21(29)27-22-10-16-12-28(13-20(16)33-22)34(31,32)17-6-4-15(5-7-17)23(30)26-11-14-3-8-18(24)19(25)9-14/h2-10H,1,11-13H2,(H,26,30)(H,27,29)
InChIKeyAAEHNWFYTWIAHG-UHFFFAOYSA-N
XLogP3.79
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.55
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide (CID 89238238) is N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCc3ccc(F)c(F)c3)cc1)C2.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
The InChIKey is AAEHNWFYTWIAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O4S2/c1-2-21(29)27-22-10-16-12-28(13-20(16)33-22)34(31,32)17-6-4-15(5-7-17)23(30)26-11-14-3-8-18(24)19(25)9-14/h2-10H,1,11-13H2,(H,26,30)(H,27,29).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide?
N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide has a molecular weight of 503.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide is sourced from PubChem (CID 89238238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).