2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal

C11H12N2O3S — CID 71320241

IUPAC2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal
SMILESO=CC(=CNc1cc2c(s1)CCCC2)[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3S/c14-7-9(13(15)16)6-12-11-5-8-3-1-2-4-10(8)17-11/h5-7,12H,1-4H2
InChIKeyCNNOUZHFIMHSKA-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.36
Rot. Bonds4

About 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal

2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal (PubChem CID 71320241) has the molecular formula C11H12N2O3S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal.

Molecular Properties

Compound Name2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal
PubChem CID71320241
Molecular FormulaC11H12N2O3S
Molecular Weight252.29 g/mol
Exact Mass252.06
IUPAC Name2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal
SMILESO=CC(=CNc1cc2c(s1)CCCC2)[N+](=O)[O-]
InChIInChI=1S/C11H12N2O3S/c14-7-9(13(15)16)6-12-11-5-8-3-1-2-4-10(8)17-11/h5-7,12H,1-4H2
InChIKeyCNNOUZHFIMHSKA-UHFFFAOYSA-N
XLogP2.36
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal?
The IUPAC name of 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal (CID 71320241) is 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal.
What is the SMILES notation for 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal?
The canonical SMILES for 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal is O=CC(=CNc1cc2c(s1)CCCC2)[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal?
The InChIKey is CNNOUZHFIMHSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3S/c14-7-9(13(15)16)6-12-11-5-8-3-1-2-4-10(8)17-11/h5-7,12H,1-4H2.
What are the key properties of 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal?
2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal has a molecular weight of 252.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylamino)prop-2-enal is sourced from PubChem (CID 71320241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).