N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C26H31N3O4S — CID 55371607

IUPACN-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC(C)c3ccc(OCCC)c(OCCC)c3)ccc2c1=O
InChIInChI=1S/C26H31N3O4S/c1-5-12-29-25(31)20-10-8-19(15-21(20)28-26(29)34)24(30)27-17(4)18-9-11-22(32-13-6-2)23(16-18)33-14-7-3/h5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,27,30)(H,28,34)
InChIKeyMAXSBFCYCSAGGJ-UHFFFAOYSA-N
MW481.62 g/mol
LogP5.31
Rot. Bonds11

About N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 55371607) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID55371607
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC NameN-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC(C)c3ccc(OCCC)c(OCCC)c3)ccc2c1=O
InChIInChI=1S/C26H31N3O4S/c1-5-12-29-25(31)20-10-8-19(15-21(20)28-26(29)34)24(30)27-17(4)18-9-11-22(32-13-6-2)23(16-18)33-14-7-3/h5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,27,30)(H,28,34)
InChIKeyMAXSBFCYCSAGGJ-UHFFFAOYSA-N
XLogP5.31
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 55371607) is N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NC(C)c3ccc(OCCC)c(OCCC)c3)ccc2c1=O.
What is the InChIKey of N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is MAXSBFCYCSAGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-5-12-29-25(31)20-10-8-19(15-21(20)28-26(29)34)24(30)27-17(4)18-9-11-22(32-13-6-2)23(16-18)33-14-7-3/h5,8-11,15-17H,1,6-7,12-14H2,2-4H3,(H,27,30)(H,28,34).
What are the key properties of N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dipropoxyphenyl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 55371607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).