N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

C22H24N4O3S2 — CID 25351251

IUPACN-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)ccc2c1=O
InChIInChI=1S/C22H24N4O3S2/c1-2-7-26-21(28)16-6-5-15(13-17(16)24-22(26)30)20(27)23-14-18(19-4-3-12-31-19)25-8-10-29-11-9-25/h2-6,12-13,18H,1,7-11,14H2,(H,23,27)(H,24,30)/t18-/m0/s1
InChIKeyZLNFSXWNBHFFPT-SFHVURJKSA-N
MW456.59 g/mol
LogP3.11
Rot. Bonds7

About N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide

N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (PubChem CID 25351251) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
PubChem CID25351251
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC NameN-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)ccc2c1=O
InChIInChI=1S/C22H24N4O3S2/c1-2-7-26-21(28)16-6-5-15(13-17(16)24-22(26)30)20(27)23-14-18(19-4-3-12-31-19)25-8-10-29-11-9-25/h2-6,12-13,18H,1,7-11,14H2,(H,23,27)(H,24,30)/t18-/m0/s1
InChIKeyZLNFSXWNBHFFPT-SFHVURJKSA-N
XLogP3.11
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 60551910
N-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55866568
4-bromo-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)benzamide;hydrochloride
CID 52984970
N-benzyl-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4982807
N-(3,3-diphenylpropyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 24536526
3-(3-methoxypropyl)-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55520172
N-[2-(furan-2-carbonylamino)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 38228234
N-[2-(1-benzothiophen-3-yl)ethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 87020530
N-[(2S)-2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-methyl-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 30549337
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyridine-4-carboxamide
CID 47007223
N-[(2R)-2-morpholin-4-yl-2-thiophen-2-ylethyl]prop-2-enamide
CID 7713761
N-[(3-chlorophenyl)methyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4983183

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The IUPAC name of N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide (CID 25351251) is N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The canonical SMILES for N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is C=CCn1c(=S)[nH]c2cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)ccc2c1=O.
What is the InChIKey of N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
The InChIKey is ZLNFSXWNBHFFPT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c1-2-7-26-21(28)16-6-5-15(13-17(16)24-22(26)30)20(27)23-14-18(19-4-3-12-31-19)25-8-10-29-11-9-25/h2-6,12-13,18H,1,7-11,14H2,(H,23,27)(H,24,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide?
N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide has a molecular weight of 456.59 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 25351251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).