4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene

C27H31NO2S — CID 144795049

IUPAC4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene
SMILESCc1cc(C(C)c2csc(-c3ccc4c(c3)CCCCC4)c2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C27H31NO2S/c1-18-14-26(19(2)13-22(18)11-12-28(29)30)20(3)25-16-27(31-17-25)24-10-9-21-7-5-4-6-8-23(21)15-24/h9-10,13-17,20H,4-8,11-12H2,1-3H3
InChIKeySQTSMRLWHVOMMS-UHFFFAOYSA-N
MW433.62 g/mol
LogP7.27
Rot. Bonds6

About 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene

4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene (PubChem CID 144795049) has the molecular formula C27H31NO2S and a molecular weight of 433.62 g/mol. Its IUPAC name is 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene.

Molecular Properties

Compound Name4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene
PubChem CID144795049
Molecular FormulaC27H31NO2S
Molecular Weight433.62 g/mol
Exact Mass433.21
IUPAC Name4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene
SMILESCc1cc(C(C)c2csc(-c3ccc4c(c3)CCCCC4)c2)c(C)cc1CC[N+](=O)[O-]
InChIInChI=1S/C27H31NO2S/c1-18-14-26(19(2)13-22(18)11-12-28(29)30)20(3)25-16-27(31-17-25)24-10-9-21-7-5-4-6-8-23(21)15-24/h9-10,13-17,20H,4-8,11-12H2,1-3H3
InChIKeySQTSMRLWHVOMMS-UHFFFAOYSA-N
XLogP7.27
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.62
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-Nitro-3-phenylpropan-2-yl)thiophene
CID 85766213
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CID 144794863
2-(2-Nitro-1-phenylethyl)thiophene
CID 71339398
2-[(2S)-2-[(1S)-2-nitro-1-thiophen-2-ylethyl]-3,4-dihydro-2H-naphthalen-1-ylidene]propanedinitrile
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CID 134969430
2-Methyl-5-(2-nitro-1-phenylethyl)thiophene
CID 102282510
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CID 59255460
2-[(2-ethylphenyl)methyl]thiophene;(3Z,5Z)-6-(nitromethyl)undeca-3,5-dien-1-yne
CID 143324885
2-[4-[6-Ethyl-3-methyl-2-(2-prop-1-en-2-ylthiophen-3-yl)phenyl]phenyl]propan-1-amine
CID 144258357
2-[4-[3,4,6-Trimethyl-2-(2-prop-1-en-2-ylthiophen-3-yl)phenyl]phenyl]butan-1-amine
CID 144258467
2-[4-[6-Ethyl-3,4-dimethyl-2-(2-prop-1-en-2-ylthiophen-3-yl)phenyl]phenyl]ethanamine
CID 144258491
5-[[2,5-dimethyl-4-(2-nitroethyl)phenyl]methyl]-4-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)-4H-thiopyran
CID 144794415

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene?
The IUPAC name of 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene (CID 144795049) is 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene.
What is the SMILES notation for 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene?
The canonical SMILES for 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene is Cc1cc(C(C)c2csc(-c3ccc4c(c3)CCCCC4)c2)c(C)cc1CC[N+](=O)[O-].
What is the InChIKey of 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene?
The InChIKey is SQTSMRLWHVOMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2S/c1-18-14-26(19(2)13-22(18)11-12-28(29)30)20(3)25-16-27(31-17-25)24-10-9-21-7-5-4-6-8-23(21)15-24/h9-10,13-17,20H,4-8,11-12H2,1-3H3.
What are the key properties of 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene?
4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene has a molecular weight of 433.62 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,5-dimethyl-4-(2-nitroethyl)phenyl]ethyl]-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)thiophene is sourced from PubChem (CID 144795049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).