ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate

C23H28N2O8S — CID 71613120

IUPACethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O8S/c1-8-31-19(26)17-16(14-9-11-15(12-10-14)25(29)30)13-34-18(17)24(20(27)32-22(2,3)4)21(28)33-23(5,6)7/h9-13H,8H2,1-7H3
InChIKeyJGSMOQDMONHMBR-UHFFFAOYSA-N
MW492.55 g/mol
LogP6.18
Rot. Bonds5

About ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate

ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate (PubChem CID 71613120) has the molecular formula C23H28N2O8S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
PubChem CID71613120
Molecular FormulaC23H28N2O8S
Molecular Weight492.55 g/mol
Exact Mass492.16
IUPAC Nameethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H28N2O8S/c1-8-31-19(26)17-16(14-9-11-15(12-10-14)25(29)30)13-34-18(17)24(20(27)32-22(2,3)4)21(28)33-23(5,6)7/h9-13H,8H2,1-7H3
InChIKeyJGSMOQDMONHMBR-UHFFFAOYSA-N
XLogP6.18
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 19100735
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
3-O-tert-butyl 4-O-ethyl 2-amino-5-(4-nitrophenyl)furan-3,4-dicarboxylate
CID 176585284
ethyl 4-(4-methylphenyl)-2-[3-(4-nitrophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4095036
1-O-tert-butyl 3-O-ethyl 5-(4-nitrophenyl)pyrrole-1,3-dicarboxylate
CID 46944533
ethyl 2-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[3-(4-nitrophenyl)-2-oxo-1-pyridinyl]methyl]anilino]acetate
CID 59769597
ethyl 4-(3-methylphenyl)-2-[(4-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 1229733
ethyl 2-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 2793690
ethyl 2-[[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198561
ethyl 2-[(1-butyl-3-methylindole-2-carbonyl)amino]-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 110503552
ethyl 2-(3-indol-1-ylpropanoylamino)-4-(4-nitrophenyl)thiophene-3-carboxylate
CID 84563543
ethyl 2-amino-4-(4-ethoxyphenyl)thiophene-3-carboxylate
CID 703945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate (CID 71613120) is ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)csc1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
The InChIKey is JGSMOQDMONHMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O8S/c1-8-31-19(26)17-16(14-9-11-15(12-10-14)25(29)30)13-34-18(17)24(20(27)32-22(2,3)4)21(28)33-23(5,6)7/h9-13H,8H2,1-7H3.
What are the key properties of ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate?
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-nitrophenyl)thiophene-3-carboxylate is sourced from PubChem (CID 71613120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).