tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate

C19H18N2O4S — CID 142724154

IUPACtert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C19H18N2O4S/c1-19(2,3)25-18(22)20(13-9-5-4-6-10-13)16-14-11-7-8-12-15(14)26-17(16)21(23)24/h4-12H,1-3H3
InChIKeyBHDUXGWZXHBRAN-UHFFFAOYSA-N
MW370.43 g/mol
LogP5.88
Rot. Bonds3

About tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate

tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate (PubChem CID 142724154) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate
PubChem CID142724154
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Nametert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1c([N+](=O)[O-])sc2ccccc12
InChIInChI=1S/C19H18N2O4S/c1-19(2,3)25-18(22)20(13-9-5-4-6-10-13)16-14-11-7-8-12-15(14)26-17(16)21(23)24/h4-12H,1-3H3
InChIKeyBHDUXGWZXHBRAN-UHFFFAOYSA-N
XLogP5.88
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.43
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]benzoate
CID 7022399
tert-butyl N-[4-(4-methyl-N-[4-[4-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]-N-[4-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino]phenyl]anilino)phenyl]-N-phenylcarbamate
CID 122607216
N-methyl-2-nitro-1-benzothiophen-3-amine
CID 14868509
[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino] 4-nitrobenzoate
CID 25146806
tert-butyl N-nitro-N-phenylcarbamoperoxoate
CID 22446666
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
tert-butyl N,N-bis(2-bromophenyl)carbamate
CID 101464564
tert-butyl N-phenyl-N-(trifluoromethyl)carbamate
CID 69487497
tert-butyl N-nitro-N-(1-phenylethyl)carbamate
CID 174584487
tert-butyl N-(1-adamantyl)-N-phenylcarbamate
CID 135063861
ethyl 2-[(2-nitro-1-benzothiophen-3-yl)amino]-2-oxoacetate
CID 14868511
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-nitroamino]benzoate
CID 139887409

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate?
The IUPAC name of tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate (CID 142724154) is tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate is CC(C)(C)OC(=O)N(c1ccccc1)c1c([N+](=O)[O-])sc2ccccc12.
What is the InChIKey of tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate?
The InChIKey is BHDUXGWZXHBRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-19(2,3)25-18(22)20(13-9-5-4-6-10-13)16-14-11-7-8-12-15(14)26-17(16)21(23)24/h4-12H,1-3H3.
What are the key properties of tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate?
tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate has a molecular weight of 370.43 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-nitro-1-benzothiophen-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 142724154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).