2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide

C27H36N6O5S2 — CID 89338472

IUPAC2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
SMILESC=C(NC(=O)CSc1nc2cc(C(=O)NCCCN3CCOCC3)ccc2c(=O)n1CC1CCCO1)S/C=C\N
InChIInChI=1S/C27H36N6O5S2/c1-19(39-15-7-28)30-24(34)18-40-27-31-23-16-20(25(35)29-8-3-9-32-10-13-37-14-11-32)5-6-22(23)26(36)33(27)17-21-4-2-12-38-21/h5-7,15-16,21H,1-4,8-14,17-18,28H2,(H,29,35)(H,30,34)/b15-7-
InChIKeyQNTRGCVSXIJJQX-CHHVJCJISA-N
MW588.76 g/mol
LogP1.87
Rot. Bonds13

About 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide

2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide (PubChem CID 89338472) has the molecular formula C27H36N6O5S2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide.

Molecular Properties

Compound Name2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
PubChem CID89338472
Molecular FormulaC27H36N6O5S2
Molecular Weight588.76 g/mol
Exact Mass588.22
IUPAC Name2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
SMILESC=C(NC(=O)CSc1nc2cc(C(=O)NCCCN3CCOCC3)ccc2c(=O)n1CC1CCCO1)S/C=C\N
InChIInChI=1S/C27H36N6O5S2/c1-19(39-15-7-28)30-24(34)18-40-27-31-23-16-20(25(35)29-8-3-9-32-10-13-37-14-11-32)5-6-22(23)26(36)33(27)17-21-4-2-12-38-21/h5-7,15-16,21H,1-4,8-14,17-18,28H2,(H,29,35)(H,30,34)/b15-7-
InChIKeyQNTRGCVSXIJJQX-CHHVJCJISA-N
XLogP1.87
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide with MolForge

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Related Compounds

2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92694693
2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 97289175
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-N-(2-methoxyethyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50759848
N-cyclopentyl-4-oxo-3-(oxolan-2-ylmethyl)-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284253
2-benzylsulfanyl-N-(2-methoxyethyl)-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxamide
CID 92893254
N-carbamoyl-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 2651496
4-oxo-N-(oxolan-2-ylmethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-prop-2-enylquinazoline-7-carboxamide
CID 3237611
2-[(4-methylphenyl)methylsulfanyl]-N-(2-methylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide
CID 50806605
methyl 3-oxo-4-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-7-(propan-2-ylcarbamoyl)quinazolin-2-yl]sulfanylbutanoate
CID 92707017
methyl 2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 7849296
2-[7-chloro-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanyl-N-cyclopentylacetamide
CID 7739460
2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanyl-N-pentylacetamide
CID 17414682

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The IUPAC name of 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide (CID 89338472) is 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide.
What is the SMILES notation for 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The canonical SMILES for 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide is C=C(NC(=O)CSc1nc2cc(C(=O)NCCCN3CCOCC3)ccc2c(=O)n1CC1CCCO1)S/C=C\N.
What is the InChIKey of 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
The InChIKey is QNTRGCVSXIJJQX-CHHVJCJISA-N. The full InChI is InChI=1S/C27H36N6O5S2/c1-19(39-15-7-28)30-24(34)18-40-27-31-23-16-20(25(35)29-8-3-9-32-10-13-37-14-11-32)5-6-22(23)26(36)33(27)17-21-4-2-12-38-21/h5-7,15-16,21H,1-4,8-14,17-18,28H2,(H,29,35)(H,30,34)/b15-7-.
What are the key properties of 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide?
2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide has a molecular weight of 588.76 g/mol, XLogP of 1.87, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(Z)-2-aminoethenyl]sulfanylethenylamino]-2-oxoethyl]sulfanyl-N-(3-morpholin-4-ylpropyl)-4-oxo-3-(oxolan-2-ylmethyl)quinazoline-7-carboxamide is sourced from PubChem (CID 89338472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).