dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole

C33H41NO4S2 — CID 90776522

IUPACdimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole
SMILESCCCCCCc1csc(C(=O)OC)c1C(=O)OC.CCCCCCc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C19H21NS.C14H20O4S/c1-2-3-4-5-13-19-20-18(14-21-19)17-12-8-10-15-9-6-7-11-16(15)17;1-4-5-6-7-8-10-9-19-12(14(16)18-3)11(10)13(15)17-2/h6-12,14H,2-5,13H2,1H3;9H,4-8H2,1-3H3
InChIKeyNBVLMDJFPVWDGJ-UHFFFAOYSA-N
MW579.83 g/mol
LogP9.53
Rot. Bonds13

About dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole

dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole (PubChem CID 90776522) has the molecular formula C33H41NO4S2 and a molecular weight of 579.83 g/mol. Its IUPAC name is dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole.

Molecular Properties

Compound Namedimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole
PubChem CID90776522
Molecular FormulaC33H41NO4S2
Molecular Weight579.83 g/mol
Exact Mass579.25
IUPAC Namedimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole
SMILESCCCCCCc1csc(C(=O)OC)c1C(=O)OC.CCCCCCc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C19H21NS.C14H20O4S/c1-2-3-4-5-13-19-20-18(14-21-19)17-12-8-10-15-9-6-7-11-16(15)17;1-4-5-6-7-8-10-9-19-12(14(16)18-3)11(10)13(15)17-2/h6-12,14H,2-5,13H2,1H3;9H,4-8H2,1-3H3
InChIKeyNBVLMDJFPVWDGJ-UHFFFAOYSA-N
XLogP9.53
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.83
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetic acid
CID 5228414
sodium 2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetate
CID 75414423
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
methyl 2-decoxynaphthalene-1-carboxylate
CID 118870325
methyl 4-hexyl-2-[[2-(3-phenoxyphenyl)acetyl]amino]thiophene-3-carboxylate
CID 11683845
2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetonitrile
CID 24708724
1-tetradecylnaphthalene
CID 14402128
2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-naphthalen-1-yl-1,3-thiazole
CID 160960085
(2-methoxyphenyl)-(2-pentyl-1,3-thiazol-4-yl)methanone
CID 66780236
dimethyl 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10289575

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole?
The IUPAC name of dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole (CID 90776522) is dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole.
What is the SMILES notation for dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole?
The canonical SMILES for dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole is CCCCCCc1csc(C(=O)OC)c1C(=O)OC.CCCCCCc1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole?
The InChIKey is NBVLMDJFPVWDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS.C14H20O4S/c1-2-3-4-5-13-19-20-18(14-21-19)17-12-8-10-15-9-6-7-11-16(15)17;1-4-5-6-7-8-10-9-19-12(14(16)18-3)11(10)13(15)17-2/h6-12,14H,2-5,13H2,1H3;9H,4-8H2,1-3H3.
What are the key properties of dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole?
dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole has a molecular weight of 579.83 g/mol, XLogP of 9.53, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hexylthiophene-2,3-dicarboxylate;2-hexyl-4-naphthalen-1-yl-1,3-thiazole is sourced from PubChem (CID 90776522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).