tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H22N2O6S — CID 126577063

IUPACtert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)Oc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C20H22N2O6S/c1-20(2,3)28-18(23)16-14-6-4-5-7-15(14)29-17(16)21-19(24)27-13-10-8-12(9-11-13)22(25)26/h8-11H,4-7H2,1-3H3,(H,21,24)
InChIKeyYKYIPQZXDIVIBF-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.10
Rot. Bonds4

About tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126577063) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126577063
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Nametert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(NC(=O)Oc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2
InChIInChI=1S/C20H22N2O6S/c1-20(2,3)28-18(23)16-14-6-4-5-7-15(14)29-17(16)21-19(24)27-13-10-8-12(9-11-13)22(25)26/h8-11H,4-7H2,1-3H3,(H,21,24)
InChIKeyYKYIPQZXDIVIBF-UHFFFAOYSA-N
XLogP5.10
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl 2-(methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 138564981
tert-butyl 2-(ethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 10496292
methyl 2-[[2-(4-nitrophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1008703
methyl 2-[[2-[(2E)-2-[1-[4-(4-nitrobenzoyl)oxyphenyl]ethylidene]hydrazinyl]-2-oxoacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19659576
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2885918
methyl 2-[(4-nitrophenyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17299758
N-ethyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1120925
propan-2-yl 2-[3-(4-nitrophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1008170
methyl 2-[(2-chloro-5-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 997654
ethyl N-[2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521652
N-(4-ethoxyphenyl)-2-[(4-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1268019
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126577063) is tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)Oc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2.
What is the InChIKey of tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YKYIPQZXDIVIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-20(2,3)28-18(23)16-14-6-4-5-7-15(14)29-17(16)21-19(24)27-13-10-8-12(9-11-13)22(25)26/h8-11H,4-7H2,1-3H3,(H,21,24).
What are the key properties of tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126577063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).