tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid

C24H25NO4S2 — CID 160764833

IUPACtert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccccc12.Cc1c(NC(=O)OC(C)(C)C)sc2ccccc12
InChIInChI=1S/C14H17NO2S.C10H8O2S/c1-9-10-7-5-6-8-11(10)18-12(9)15-13(16)17-14(2,3)4;1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h5-8H,1-4H3,(H,15,16);2-5H,1H3,(H,11,12)
InChIKeyRYNTWHLBQKVESE-UHFFFAOYSA-N
MW455.60 g/mol
LogP7.46
Rot. Bonds2

About tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid

tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 160764833) has the molecular formula C24H25NO4S2 and a molecular weight of 455.60 g/mol. Its IUPAC name is tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID160764833
Molecular FormulaC24H25NO4S2
Molecular Weight455.60 g/mol
Exact Mass455.12
IUPAC Nametert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccccc12.Cc1c(NC(=O)OC(C)(C)C)sc2ccccc12
InChIInChI=1S/C14H17NO2S.C10H8O2S/c1-9-10-7-5-6-8-11(10)18-12(9)15-13(16)17-14(2,3)4;1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h5-8H,1-4H3,(H,15,16);2-5H,1H3,(H,11,12)
InChIKeyRYNTWHLBQKVESE-UHFFFAOYSA-N
XLogP7.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-dibenzothiophen-4-ylcarbamate
CID 10946489
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylthiophene-3-carboxylic acid
CID 59373270
tert-butyl N-(1-benzothiophen-3-yl)carbamate
CID 13182768
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
tert-butyl 4-[2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]ethyl]piperazine-1-carboxylate
CID 55990263
chloro 3-methyl-1-benzothiophene-2-carboxylate
CID 54436811
ethane;5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1,3-thiazole-4-carboxylic acid
CID 144595105
5-acetamido-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 54425267
tert-butyl N-[2-(4-oxo-1,3-benzothiazin-2-yl)-4-pyridinyl]carbamate
CID 22939388
N,3-dimethyl-N-propan-2-yl-1-benzothiophene-2-carboxamide
CID 78844061
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
CID 142499829
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
CID 104630064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid (CID 160764833) is tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccccc12.Cc1c(NC(=O)OC(C)(C)C)sc2ccccc12.
What is the InChIKey of tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is RYNTWHLBQKVESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S.C10H8O2S/c1-9-10-7-5-6-8-11(10)18-12(9)15-13(16)17-14(2,3)4;1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h5-8H,1-4H3,(H,15,16);2-5H,1H3,(H,11,12).
What are the key properties of tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid?
tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 455.60 g/mol, XLogP of 7.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-methyl-1-benzothiophen-2-yl)carbamate;3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 160764833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).