4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine

C28H21NOS — CID 11133553

IUPAC4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine
SMILESc1cc2ccc3c(-c4ccc(N5CCOCC5)s4)c4ccccc4c4ccc(c1)c2c34
InChIInChI=1S/C28H21NOS/c1-2-7-21-20(6-1)22-10-8-18-4-3-5-19-9-11-23(28(22)26(18)19)27(21)24-12-13-25(31-24)29-14-16-30-17-15-29/h1-13H,14-17H2
InChIKeyXERRQPVZIHHAMW-UHFFFAOYSA-N
MW419.55 g/mol
LogP7.30
Rot. Bonds2

About 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine

4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine (PubChem CID 11133553) has the molecular formula C28H21NOS and a molecular weight of 419.55 g/mol. Its IUPAC name is 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine.

Molecular Properties

Compound Name4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine
PubChem CID11133553
Molecular FormulaC28H21NOS
Molecular Weight419.55 g/mol
Exact Mass419.13
IUPAC Name4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine
SMILESc1cc2ccc3c(-c4ccc(N5CCOCC5)s4)c4ccccc4c4ccc(c1)c2c34
InChIInChI=1S/C28H21NOS/c1-2-7-21-20(6-1)22-10-8-18-4-3-5-19-9-11-23(28(22)26(18)19)27(21)24-12-13-25(31-24)29-14-16-30-17-15-29/h1-13H,14-17H2
InChIKeyXERRQPVZIHHAMW-UHFFFAOYSA-N
XLogP7.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.55
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[1-(6-Fluoronaphthalen-2-yl)ethyl]-5-methyl-2-morpholin-4-ylthiophene-3-carbonitrile
CID 68103478
4-(1-Thiophen-2-ylnaphthalen-2-yl)morpholine
CID 101900080
4-(4-Morpholin-4-yl-3,5-dinaphthalen-2-ylthiophen-2-yl)morpholine
CID 135027865
4-[4-[Fluoro(naphthalen-2-yl)methyl]-3-isocyano-5-methylthiophen-2-yl]morpholine
CID 160727640
1-[5-[5-[(1E,3E)-4-(3-phenylnaphthalen-1-yl)buta-1,3-dienyl]thiophen-2-yl]thiophen-2-yl]piperidine
CID 59940299
4-(4-Cyclohexyl-1-benzothiophen-2-yl)morpholine
CID 67152389
5-Methyl-2-morpholin-4-yl-4-(1-naphthalen-2-ylethyl)thiophene-3-carbonitrile
CID 68103496
4-(4-naphthalen-2-yl-3,4-dihydro-2H-thieno[3,2-e]thiazin-6-yl)morpholine
CID 142720043
N,N'-diamino-5-morpholin-4-yl-3-(naphthalen-2-ylmethyl)thiophene-2-carboximidamide
CID 144331876
ethane;1-methyl-4-[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]-2H-pyridine-3-carbonitrile
CID 144927816
4-[4-(naphthalen-2-ylmethyl)-5-(4H-triazol-5-yl)thiophen-2-yl]morpholine
CID 148079012
(2Z)-3-amino-2-[[5-(6-morpholin-4-ylnaphthalen-2-yl)thiophen-2-yl]methylidene]but-3-enenitrile
CID 153371368

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine?
The IUPAC name of 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine (CID 11133553) is 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine.
What is the SMILES notation for 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine?
The canonical SMILES for 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine is c1cc2ccc3c(-c4ccc(N5CCOCC5)s4)c4ccccc4c4ccc(c1)c2c34.
What is the InChIKey of 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine?
The InChIKey is XERRQPVZIHHAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NOS/c1-2-7-21-20(6-1)22-10-8-18-4-3-5-19-9-11-23(28(22)26(18)19)27(21)24-12-13-25(31-24)29-14-16-30-17-15-29/h1-13H,14-17H2.
What are the key properties of 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine?
4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine has a molecular weight of 419.55 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzo[b]pyren-6-ylthiophen-2-yl)morpholine is sourced from PubChem (CID 11133553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).