5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H23N3O4S — CID 45484327

IUPAC5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c2C1
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)11-8-9-15-13(10-11)16(17(21)24)19(28-15)22-18(25)12-6-4-5-7-14(12)23(26)27/h4-7,11H,8-10H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyRTCKEJYEZRHNMB-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.16
Rot. Bonds4

About 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 45484327) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID45484327
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)C1CCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c2C1
InChIInChI=1S/C20H23N3O4S/c1-20(2,3)11-8-9-15-13(10-11)16(17(21)24)19(28-15)22-18(25)12-6-4-5-7-14(12)23(26)27/h4-7,11H,8-10H2,1-3H3,(H2,21,24)(H,22,25)
InChIKeyRTCKEJYEZRHNMB-UHFFFAOYSA-N
XLogP4.16
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
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

6-Methyl-2-(3-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2853935
N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide
CID 2928882
2-Benzamido-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 678544
2-(3-Methylbenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 690904
2-((4-(1,1-Dimethylethyl)benzoyl)amino)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carboxamide
CID 984977
6-Methyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2852188
tetrahydrobenzothiophene (THBT), 21
CID 4398380
tetrahydrobenzothiophene (THBT), 22
CID 5214710
tetrahydrobenzothiophene (THBT), 23
CID 45484341
tetrahydrobenzothiophene (THBT), 25
CID 45484347
2-({3-Nitro-4-methylbenzoyl}amino)-5-methyl-4-phenylthiophene-3-carboxamide
CID 1014820
4-(4-Tert-butylphenyl)-2-({3-nitrobenzoyl}amino)-5-methylthiophene-3-carboxamide
CID 1225264

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 45484327) is 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)C1CCc2sc(NC(=O)c3ccccc3[N+](=O)[O-])c(C(N)=O)c2C1.
What is the InChIKey of 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RTCKEJYEZRHNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-20(2,3)11-8-9-15-13(10-11)16(17(21)24)19(28-15)22-18(25)12-6-4-5-7-14(12)23(26)27/h4-7,11H,8-10H2,1-3H3,(H2,21,24)(H,22,25).
What are the key properties of 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(2-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 45484327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).