N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide

C27H38N2O5S — CID 10767797

IUPACN-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](c1cc(CCCC(C)C)sc1C(=O)NC(C)(C)C)[C@@H]([N+](=O)[O-])CC2
InChIInChI=1S/C27H38N2O5S/c1-16(2)9-8-10-18-14-20(25(35-18)26(30)28-27(3,4)5)24-19-15-23(34-7)22(33-6)13-17(19)11-12-21(24)29(31)32/h13-16,21,24H,8-12H2,1-7H3,(H,28,30)/t21-,24+/m0/s1
InChIKeyAXYUEKDIXRKSNZ-XUZZJYLKSA-N
MW502.68 g/mol
LogP6.00
Rot. Bonds9

About N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide

N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide (PubChem CID 10767797) has the molecular formula C27H38N2O5S and a molecular weight of 502.68 g/mol. Its IUPAC name is N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide
PubChem CID10767797
Molecular FormulaC27H38N2O5S
Molecular Weight502.68 g/mol
Exact Mass502.25
IUPAC NameN-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide
SMILESCOc1cc2c(cc1OC)[C@H](c1cc(CCCC(C)C)sc1C(=O)NC(C)(C)C)[C@@H]([N+](=O)[O-])CC2
InChIInChI=1S/C27H38N2O5S/c1-16(2)9-8-10-18-14-20(25(35-18)26(30)28-27(3,4)5)24-19-15-23(34-7)22(33-6)13-17(19)11-12-21(24)29(31)32/h13-16,21,24H,8-12H2,1-7H3,(H,28,30)/t21-,24+/m0/s1
InChIKeyAXYUEKDIXRKSNZ-XUZZJYLKSA-N
XLogP6.00
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.00
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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Related Compounds

2-(cyclopentylmethyl)-5-[(1S,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]thiophene
CID 11795335
[3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-methyl-4-pyridinyl]methanol
CID 67714445
2-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-N-methylacetamide
CID 25147351
N-tert-butyl-6,7-dimethoxy-1-[[(4-methoxyphenyl)sulfonylamino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71956206
N-[(1S,2R)-6,7-dimethoxy-1-(5-propylthiophen-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
CID 10598583
2-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 39098425
2-(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 84639455
(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride
CID 70198156
4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
N-[(1S,2S)-1-(5-butylthiophen-2-yl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methanimine
CID 10760804
(1S)-5-methoxy-14-(4-methylpentyl)-4-nitroso-15-thia-10-azatetracyclo[8.7.0.02,7.012,16]heptadeca-2,4,6,12(16),13-pentaene
CID 166932839

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide (CID 10767797) is N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide is COc1cc2c(cc1OC)[C@H](c1cc(CCCC(C)C)sc1C(=O)NC(C)(C)C)[C@@H]([N+](=O)[O-])CC2.
What is the InChIKey of N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide?
The InChIKey is AXYUEKDIXRKSNZ-XUZZJYLKSA-N. The full InChI is InChI=1S/C27H38N2O5S/c1-16(2)9-8-10-18-14-20(25(35-18)26(30)28-27(3,4)5)24-19-15-23(34-7)22(33-6)13-17(19)11-12-21(24)29(31)32/h13-16,21,24H,8-12H2,1-7H3,(H,28,30)/t21-,24+/m0/s1.
What are the key properties of N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide?
N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(1R,2S)-6,7-dimethoxy-2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]-5-(4-methylpentyl)thiophene-2-carboxamide is sourced from PubChem (CID 10767797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).