propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate

C30H29Cl2NO3S2 — CID 4996389

IUPACpropyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc(C)c1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C30H29Cl2NO3S2/c1-3-15-36-30(35)25-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)17(2)37-29(25)33-28(34)27-26(32)22-14-13-21(31)16-23(22)38-27/h9-14,16,18H,3-8,15H2,1-2H3,(H,33,34)
InChIKeyFZEONIWEXOVTQZ-UHFFFAOYSA-N
MW586.61 g/mol
LogP10.11
Rot. Bonds7

About propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate

propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 4996389) has the molecular formula C30H29Cl2NO3S2 and a molecular weight of 586.61 g/mol. Its IUPAC name is propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID4996389
Molecular FormulaC30H29Cl2NO3S2
Molecular Weight586.61 g/mol
Exact Mass585.10
IUPAC Namepropyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc(C)c1-c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C30H29Cl2NO3S2/c1-3-15-36-30(35)25-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)17(2)37-29(25)33-28(34)27-26(32)22-14-13-21(31)16-23(22)38-27/h9-14,16,18H,3-8,15H2,1-2H3,(H,33,34)
InChIKeyFZEONIWEXOVTQZ-UHFFFAOYSA-N
XLogP10.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-chlorophenyl)-5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503357
propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 3610552
ethyl 4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4237522
trans-(1S,2S)-2-[[4-(4-fluorophenyl)-5-methyl-3-propoxycarbonylthiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40738107
5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377755
ethyl 6-tert-butyl-2-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5112545
ethyl 2-[(3-amino-4-propoxybenzoyl)amino]-4-(4-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 110502892
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3,6-dichloro-N-(2-cyclopentyl-5-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
CID 35532648
(1R,6S)-6-[(5-methyl-4-phenyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27526380
(1S,2R,3R,4S)-3-[[4-(4-chlorophenyl)-3-ethoxycarbonyl-5-methylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124580952
ethyl 2-(cyclohexanecarbonylamino)-4-(3,4-dimethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 2946707

Frequently Asked Questions

What is the IUPAC name of propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate (CID 4996389) is propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate is CCCOC(=O)c1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc(C)c1-c1ccc(C2CCCCC2)cc1.
What is the InChIKey of propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is FZEONIWEXOVTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2NO3S2/c1-3-15-36-30(35)25-24(20-11-9-19(10-12-20)18-7-5-4-6-8-18)17(2)37-29(25)33-28(34)27-26(32)22-14-13-21(31)16-23(22)38-27/h9-14,16,18H,3-8,15H2,1-2H3,(H,33,34).
What are the key properties of propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 586.61 g/mol, XLogP of 10.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(4-cyclohexylphenyl)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 4996389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).