methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate

C19H14N2O3S2 — CID 155017798

IUPACmethyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cc4cc(N)ccc4s3)ccc2s1
InChIInChI=1S/C19H14N2O3S2/c1-24-19(23)17-9-11-7-13(3-5-15(11)26-17)21-18(22)16-8-10-6-12(20)2-4-14(10)25-16/h2-9H,20H2,1H3,(H,21,22)
InChIKeyGNUVXPAXZJFTHZ-UHFFFAOYSA-N
MW382.47 g/mol
LogP4.74
Rot. Bonds3

About methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate

methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 155017798) has the molecular formula C19H14N2O3S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID155017798
Molecular FormulaC19H14N2O3S2
Molecular Weight382.47 g/mol
Exact Mass382.04
IUPAC Namemethyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)c3cc4cc(N)ccc4s3)ccc2s1
InChIInChI=1S/C19H14N2O3S2/c1-24-19(23)17-9-11-7-13(3-5-15(11)26-17)21-18(22)16-8-10-6-12(20)2-4-14(10)25-16/h2-9H,20H2,1H3,(H,21,22)
InChIKeyGNUVXPAXZJFTHZ-UHFFFAOYSA-N
XLogP4.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 61092431
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
5-amino-N-hydroxy-1-benzothiophene-2-carboxamide;ethane
CID 143296605
N-(4-aminophenyl)-1-benzothiophene-2-carboxamide
CID 22612941
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
fluoro 5-amino-1-benzothiophene-2-carboxylate
CID 142194565
ethyl 5-(thiophene-2-carbonylamino)-1-benzothiophene-2-carboxylate
CID 46404316
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
5-amino-N-(2-methoxypropyl)-1-benzothiophene-2-carboxamide
CID 102694291
methyl 5-[[4,5-dimethoxy-2-[methyl(methylsulfonyl)amino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 28560733
5-amino-N-(3-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 61094116
methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate (CID 155017798) is methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)c3cc4cc(N)ccc4s3)ccc2s1.
What is the InChIKey of methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is GNUVXPAXZJFTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S2/c1-24-19(23)17-9-11-7-13(3-5-15(11)26-17)21-18(22)16-8-10-6-12(20)2-4-14(10)25-16/h2-9H,20H2,1H3,(H,21,22).
What are the key properties of methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate?
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 382.47 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155017798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).