4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid

C21H24N4O4S — CID 170754055

IUPAC4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cscc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C21H24N4O4S/c1-12-8-14(13(2)22-17-11-30-10-16(17)20(27)28)18-15(9-12)19(26)24(3)21(23-18)25-4-6-29-7-5-25/h8-11,13,22H,4-7H2,1-3H3,(H,27,28)/t13-/m1/s1
InChIKeyZTVAWAVEGHNKSY-CYBMUJFWSA-N
MW428.51 g/mol
LogP3.01
Rot. Bonds5

About 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid

4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid (PubChem CID 170754055) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid
PubChem CID170754055
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid
SMILESCc1cc([C@@H](C)Nc2cscc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1
InChIInChI=1S/C21H24N4O4S/c1-12-8-14(13(2)22-17-11-30-10-16(17)20(27)28)18-15(9-12)19(26)24(3)21(23-18)25-4-6-29-7-5-25/h8-11,13,22H,4-7H2,1-3H3,(H,27,28)/t13-/m1/s1
InChIKeyZTVAWAVEGHNKSY-CYBMUJFWSA-N
XLogP3.01
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
5-chloro-2-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753327
2-[1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]-4-fluorobenzoic acid
CID 170753603
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
8-[(1R)-1-(2-bromo-4-fluoroanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753248
8-[1-(2-dimethylphosphorylanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753683
2-[1-(6-chloro-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethylamino]benzoic acid
CID 170753493
2-[1-[2-(4,4-difluoropiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 169212672
2-[1-[3,6-dimethyl-2-(4-methylpiperidin-1-yl)-4-oxoquinazolin-8-yl]ethylamino]benzoic acid
CID 170753388
2-[[(1R)-1-(6-methoxy-3-methyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753384
8-(1-aminoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170754048
8-(1-bromoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753277

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid?
The IUPAC name of 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid (CID 170754055) is 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid is Cc1cc([C@@H](C)Nc2cscc2C(=O)O)c2nc(N3CCOCC3)n(C)c(=O)c2c1.
What is the InChIKey of 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid?
The InChIKey is ZTVAWAVEGHNKSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-12-8-14(13(2)22-17-11-30-10-16(17)20(27)28)18-15(9-12)19(26)24(3)21(23-18)25-4-6-29-7-5-25/h8-11,13,22H,4-7H2,1-3H3,(H,27,28)/t13-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid?
4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid has a molecular weight of 428.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]thiophene-3-carboxylic acid is sourced from PubChem (CID 170754055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).