2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H17ClN2O3S2 — CID 4501714

IUPAC2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)c2sc3ccccc3c2Cl)sc1C(=O)OCC(C)C
InChIInChI=1S/C18H17ClN2O3S2/c1-9(2)8-24-17(23)14-10(3)20-18(26-14)21-16(22)15-13(19)11-6-4-5-7-12(11)25-15/h4-7,9H,8H2,1-3H3,(H,20,21,22)
InChIKeyDYHBFJJGWKGYLW-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.38
Rot. Bonds5

About 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4501714) has the molecular formula C18H17ClN2O3S2 and a molecular weight of 408.93 g/mol. Its IUPAC name is 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4501714
Molecular FormulaC18H17ClN2O3S2
Molecular Weight408.93 g/mol
Exact Mass408.04
IUPAC Name2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(NC(=O)c2sc3ccccc3c2Cl)sc1C(=O)OCC(C)C
InChIInChI=1S/C18H17ClN2O3S2/c1-9(2)8-24-17(23)14-10(3)20-18(26-14)21-16(22)15-13(19)11-6-4-5-7-12(11)25-15/h4-7,9H,8H2,1-3H3,(H,20,21,22)
InChIKeyDYHBFJJGWKGYLW-UHFFFAOYSA-N
XLogP5.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl 4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110444825
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylate
CID 3378109
2-methylpropyl 4-methyl-2-[(3,5,6-trimethyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 4500170
2-methylpropyl 4-methyl-2-[3-(4-methyl-2-oxoquinolin-1-yl)propanoylamino]-1,3-thiazole-5-carboxylate
CID 39764131
2-methylpropyl 4-methyl-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-5-carboxylate
CID 110443163
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17463764
2-methylpropyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3349096
methyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 39725242
3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397
2-methylpropyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 108797623
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4501714) is 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(NC(=O)c2sc3ccccc3c2Cl)sc1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DYHBFJJGWKGYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3S2/c1-9(2)8-24-17(23)14-10(3)20-18(26-14)21-16(22)15-13(19)11-6-4-5-7-12(11)25-15/h4-7,9H,8H2,1-3H3,(H,20,21,22).
What are the key properties of 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 408.93 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4501714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).