N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide

C24H29ClN2O2S — CID 88575176

IUPACN-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide
SMILESC=CC1=C(C)N(C2CCCCC2)C(=O)C1N(C(=O)Cc1cccs1)/C(C=C)=C(/C)Cl
InChIInChI=1S/C24H29ClN2O2S/c1-5-20-17(4)26(18-11-8-7-9-12-18)24(29)23(20)27(21(6-2)16(3)25)22(28)15-19-13-10-14-30-19/h5-6,10,13-14,18,23H,1-2,7-9,11-12,15H2,3-4H3/b21-16-
InChIKeyZLKCBPQTSFPUOW-PGMHBOJBSA-N
MW445.03 g/mol
LogP5.78
Rot. Bonds7

About N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide

N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide (PubChem CID 88575176) has the molecular formula C24H29ClN2O2S and a molecular weight of 445.03 g/mol. Its IUPAC name is N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide
PubChem CID88575176
Molecular FormulaC24H29ClN2O2S
Molecular Weight445.03 g/mol
Exact Mass444.16
IUPAC NameN-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide
SMILESC=CC1=C(C)N(C2CCCCC2)C(=O)C1N(C(=O)Cc1cccs1)/C(C=C)=C(/C)Cl
InChIInChI=1S/C24H29ClN2O2S/c1-5-20-17(4)26(18-11-8-7-9-12-18)24(29)23(20)27(21(6-2)16(3)25)22(28)15-19-13-10-14-30-19/h5-6,10,13-14,18,23H,1-2,7-9,11-12,15H2,3-4H3/b21-16-
InChIKeyZLKCBPQTSFPUOW-PGMHBOJBSA-N
XLogP5.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.03
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide (CID 88575176) is N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide is C=CC1=C(C)N(C2CCCCC2)C(=O)C1N(C(=O)Cc1cccs1)/C(C=C)=C(/C)Cl.
What is the InChIKey of N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide?
The InChIKey is ZLKCBPQTSFPUOW-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H29ClN2O2S/c1-5-20-17(4)26(18-11-8-7-9-12-18)24(29)23(20)27(21(6-2)16(3)25)22(28)15-19-13-10-14-30-19/h5-6,10,13-14,18,23H,1-2,7-9,11-12,15H2,3-4H3/b21-16-.
What are the key properties of N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide?
N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide has a molecular weight of 445.03 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-4-chloropenta-1,3-dien-3-yl]-N-(1-cyclohexyl-4-ethenyl-5-methyl-2-oxo-3H-pyrrol-3-yl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 88575176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).