methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate

C13H10N4O3S — CID 43422543

IUPACmethyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H10N4O3S/c1-20-13(19)11-9(4-5-21-11)14-12(18)7-2-3-8-10(6-7)16-17-15-8/h2-6H,1H3,(H,14,18)(H,15,16,17)
InChIKeySCJFOCUQCJJQRN-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.06
Rot. Bonds3

About methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate

methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate (PubChem CID 43422543) has the molecular formula C13H10N4O3S and a molecular weight of 302.32 g/mol. Its IUPAC name is methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate
PubChem CID43422543
Molecular FormulaC13H10N4O3S
Molecular Weight302.32 g/mol
Exact Mass302.05
IUPAC Namemethyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H10N4O3S/c1-20-13(19)11-9(4-5-21-11)14-12(18)7-2-3-8-10(6-7)16-17-15-8/h2-6H,1H3,(H,14,18)(H,15,16,17)
InChIKeySCJFOCUQCJJQRN-UHFFFAOYSA-N
XLogP2.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(quinoline-6-carbonylamino)thiophene-2-carboxylate
CID 2823273
methyl 3-[(4-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 43112154
methyl 3-(1H-pyrazole-4-carbonylamino)thiophene-2-carboxylate
CID 43608097
methyl 2H-benzotriazole-5-carboxylate
CID 6409672
methyl 3-[[4-(bromomethyl)benzoyl]amino]thiophene-2-carboxylate
CID 102850860
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]thiophene-2-carboxylate
CID 103714210
N-(1,3-thiazol-2-yl)-2H-benzotriazole-5-carboxamide
CID 18276930
methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate
CID 58874793
N'-(4-methoxybenzoyl)-2H-benzotriazole-5-carbohydrazide
CID 24535861
methyl 3-[[4-(3-methylbutoxy)benzoyl]amino]thiophene-2-carboxylate
CID 26704899
N-(3-methyl-4-pyridinyl)-2H-benzotriazole-5-carboxamide
CID 56783123
methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate
CID 43034629

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate (CID 43422543) is methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate?
The InChIKey is SCJFOCUQCJJQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-20-13(19)11-9(4-5-21-11)14-12(18)7-2-3-8-10(6-7)16-17-15-8/h2-6H,1H3,(H,14,18)(H,15,16,17).
What are the key properties of methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate?
methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate has a molecular weight of 302.32 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2H-benzotriazole-5-carbonylamino)thiophene-2-carboxylate is sourced from PubChem (CID 43422543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).