N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C38H31N3O4S — CID 22784051

IUPACN-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C38H31N3O4S/c1-25(38(44)41-33-17-9-7-15-30(33)31-16-8-10-18-34(31)41)46-29-22-20-28(21-23-29)39-37(43)32(24-27-14-6-11-19-35(27)45-2)40-36(42)26-12-4-3-5-13-26/h3-25H,1-2H3,(H,39,43)(H,40,42)/b32-24-
InChIKeyGJYKXKNGJBYGRD-TZHWMEPESA-N
MW625.75 g/mol
LogP8.03
Rot. Bonds9

About N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22784051) has the molecular formula C38H31N3O4S and a molecular weight of 625.75 g/mol. Its IUPAC name is N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22784051
Molecular FormulaC38H31N3O4S
Molecular Weight625.75 g/mol
Exact Mass625.20
IUPAC NameN-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)n2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C38H31N3O4S/c1-25(38(44)41-33-17-9-7-15-30(33)31-16-8-10-18-34(31)41)46-29-22-20-28(21-23-29)39-37(43)32(24-27-14-6-11-19-35(27)45-2)40-36(42)26-12-4-3-5-13-26/h3-25H,1-2H3,(H,39,43)(H,40,42)/b32-24-
InChIKeyGJYKXKNGJBYGRD-TZHWMEPESA-N
XLogP8.03
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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N-[(Z)-1-(2-methoxyphenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22784051) is N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(\NC(=O)c1ccccc1)C(=O)Nc1ccc(SC(C)C(=O)n2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is GJYKXKNGJBYGRD-TZHWMEPESA-N. The full InChI is InChI=1S/C38H31N3O4S/c1-25(38(44)41-33-17-9-7-15-30(33)31-16-8-10-18-34(31)41)46-29-22-20-28(21-23-29)39-37(43)32(24-27-14-6-11-19-35(27)45-2)40-36(42)26-12-4-3-5-13-26/h3-25H,1-2H3,(H,39,43)(H,40,42)/b32-24-.
What are the key properties of N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 625.75 g/mol, XLogP of 8.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-(1-carbazol-9-yl-1-oxopropan-2-yl)sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22784051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).