methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate

C26H27N3O6S — CID 154627093

IUPACmethyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate
SMILESCCOCOc1ccc2cc(/C=C/C#Cc3ccc(N(C(=O)OC)C(C)(C)C)nc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C26H27N3O6S/c1-6-34-17-35-20-13-11-19-15-21(36-22(19)16-20)10-8-7-9-18-12-14-23(27-24(18)29(31)32)28(25(30)33-5)26(2,3)4/h8,10-16H,6,17H2,1-5H3/b10-8+
InChIKeyGTWWWENZMDCLIH-CSKARUKUSA-N
MW509.58 g/mol
LogP6.01
Rot. Bonds7

About methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate

methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate (PubChem CID 154627093) has the molecular formula C26H27N3O6S and a molecular weight of 509.58 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate
PubChem CID154627093
Molecular FormulaC26H27N3O6S
Molecular Weight509.58 g/mol
Exact Mass509.16
IUPAC Namemethyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate
SMILESCCOCOc1ccc2cc(/C=C/C#Cc3ccc(N(C(=O)OC)C(C)(C)C)nc3[N+](=O)[O-])sc2c1
InChIInChI=1S/C26H27N3O6S/c1-6-34-17-35-20-13-11-19-15-21(36-22(19)16-20)10-8-7-9-18-12-14-23(27-24(18)29(31)32)28(25(30)33-5)26(2,3)4/h8,10-16H,6,17H2,1-5H3/b10-8+
InChIKeyGTWWWENZMDCLIH-CSKARUKUSA-N
XLogP6.01
TPSA104.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.58
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate (CID 154627093) is methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate is CCOCOc1ccc2cc(/C=C/C#Cc3ccc(N(C(=O)OC)C(C)(C)C)nc3[N+](=O)[O-])sc2c1.
What is the InChIKey of methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate?
The InChIKey is GTWWWENZMDCLIH-CSKARUKUSA-N. The full InChI is InChI=1S/C26H27N3O6S/c1-6-34-17-35-20-13-11-19-15-21(36-22(19)16-20)10-8-7-9-18-12-14-23(27-24(18)29(31)32)28(25(30)33-5)26(2,3)4/h8,10-16H,6,17H2,1-5H3/b10-8+.
What are the key properties of methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate?
methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate has a molecular weight of 509.58 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[5-[(E)-4-[6-(ethoxymethoxy)-1-benzothiophen-2-yl]but-3-en-1-ynyl]-6-nitro-2-pyridinyl]carbamate is sourced from PubChem (CID 154627093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).