methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate

C15H16N2O3S2 — CID 1245230

IUPACmethyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2csc3c2CCCC3)nc1C
InChIInChI=1S/C15H16N2O3S2/c1-8-12(14(19)20-2)22-15(16-8)17-13(18)10-7-21-11-6-4-3-5-9(10)11/h7H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyOILVDCAEQZNVRB-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.43
Rot. Bonds3

About methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate (PubChem CID 1245230) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate
PubChem CID1245230
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Namemethyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2csc3c2CCCC3)nc1C
InChIInChI=1S/C15H16N2O3S2/c1-8-12(14(19)20-2)22-15(16-8)17-13(18)10-7-21-11-6-4-3-5-9(10)11/h7H,3-6H2,1-2H3,(H,16,17,18)
InChIKeyOILVDCAEQZNVRB-UHFFFAOYSA-N
XLogP3.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
Ethyl 4-methyl-2-[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4877095
Ethyl 4-methyl-2-[(2-thienylcarbonyl)amino]-1,3-thiazole-5-carboxylate
CID 696042
4-Methyl-2-[3-(4-methyl-benzoyl)-thioureido]-thiazole-5-carboxylic acid methyl ester
CID 739040
Methyl 4-methyl-2-({[(2-methylbenzoyl)amino]carbonothioyl}amino)-1,3-thiazole-5-carboxylate
CID 801958
Methyl 4-methyl-2-({[(3-methylbenzoyl)amino]carbothioyl}amino)-1,3-thiazole-5-carboxylate
CID 1227624
2-[[(5-Ethyl-2-thiophenyl)-oxomethyl]amino]-4-methyl-5-thiazolecarboxylic acid ethyl ester
CID 1244006
Ethyl {2-[(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 1244048
Ethyl {2-[(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)amino]-1,3-thiazol-4-yl}acetate
CID 1246519
Methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)-1,3-thiazole-5-carboxylate
CID 1246947
Methyl 2-({[(2-fluorobenzoyl)amino]carbonothioyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CID 1336265
Methyl 2-{[(benzoylamino)carbonothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 1497846

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate (CID 1245230) is methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)c2csc3c2CCCC3)nc1C.
What is the InChIKey of methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate?
The InChIKey is OILVDCAEQZNVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-8-12(14(19)20-2)22-15(16-8)17-13(18)10-7-21-11-6-4-3-5-9(10)11/h7H,3-6H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1245230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).