benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H15NO3S — CID 139994449

IUPACbenzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESNc1sc2c(c1C(=O)OC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C16H15NO3S/c17-14-13(11-8-4-5-9-12(11)21-14)16(19)20-15(18)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2
InChIKeyWKPZXQRMKXGYMQ-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.21
Rot. Bonds2

About benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 139994449) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebenzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID139994449
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC Namebenzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESNc1sc2c(c1C(=O)OC(=O)c1ccccc1)CCCC2
InChIInChI=1S/C16H15NO3S/c17-14-13(11-8-4-5-9-12(11)21-14)16(19)20-15(18)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2
InChIKeyWKPZXQRMKXGYMQ-UHFFFAOYSA-N
XLogP3.21
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone
CID 10862217
2-amino-N'-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbohydrazide
CID 54587438
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone
CID 66603691
propyl 2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4551419
2-amino-N-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 17380384
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(3-fluorophenyl)methanone
CID 11129084
1-(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)ethanone
CID 65354676
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-methylphenyl)methanone
CID 860207
4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
CID 10858964
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-methyl-1H-indol-3-yl)methanone
CID 66603492
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823

Frequently Asked Questions

What is the IUPAC name of benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 139994449) is benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Nc1sc2c(c1C(=O)OC(=O)c1ccccc1)CCCC2.
What is the InChIKey of benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is WKPZXQRMKXGYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c17-14-13(11-8-4-5-9-12(11)21-14)16(19)20-15(18)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,17H2.
What are the key properties of benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 139994449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).