tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate

C26H29N3O5S — CID 167361827

IUPACtert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])s2)c(-c2ccccc2)c1
InChIInChI=1S/C26H29N3O5S/c1-5-6-16-28(25(31)34-26(2,3)4)19-12-13-20(21(17-19)18-10-8-7-9-11-18)24(30)27-22-14-15-23(35-22)29(32)33/h7-15,17H,5-6,16H2,1-4H3,(H,27,30)
InChIKeyRFBXEMZWUGBYGP-UHFFFAOYSA-N
MW495.60 g/mol
LogP7.12
Rot. Bonds8

About tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate

tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate (PubChem CID 167361827) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate
PubChem CID167361827
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Nametert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate
SMILESCCCCN(C(=O)OC(C)(C)C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])s2)c(-c2ccccc2)c1
InChIInChI=1S/C26H29N3O5S/c1-5-6-16-28(25(31)34-26(2,3)4)19-12-13-20(21(17-19)18-10-8-7-9-11-18)24(30)27-22-14-15-23(35-22)29(32)33/h7-15,17H,5-6,16H2,1-4H3,(H,27,30)
InChIKeyRFBXEMZWUGBYGP-UHFFFAOYSA-N
XLogP7.12
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate?
The IUPAC name of tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate (CID 167361827) is tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate?
The canonical SMILES for tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate is CCCCN(C(=O)OC(C)(C)C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])s2)c(-c2ccccc2)c1.
What is the InChIKey of tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate?
The InChIKey is RFBXEMZWUGBYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-5-6-16-28(25(31)34-26(2,3)4)19-12-13-20(21(17-19)18-10-8-7-9-11-18)24(30)27-22-14-15-23(35-22)29(32)33/h7-15,17H,5-6,16H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate?
tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate has a molecular weight of 495.60 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butyl-N-[4-[(5-nitrothiophen-2-yl)carbamoyl]-3-phenylphenyl]carbamate is sourced from PubChem (CID 167361827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).