6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride

C18H19ClN4O5S — CID 159552735

IUPAC6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
SMILESCc1sc2nc(C(=O)O)[nH]c(=O)c2c1C.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C9H8N2O3S.C9H10N2O2.ClH/c1-3-4(2)15-8-5(3)7(12)10-6(11-8)9(13)14;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h1-2H3,(H,13,14)(H,10,11,12);1-3H,4-5,10H2,(H,11,12);1H
InChIKeyPQWJXSLTABJLDW-UHFFFAOYSA-N
MW438.89 g/mol
LogP2.20
Rot. Bonds2

About 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride (PubChem CID 159552735) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
PubChem CID159552735
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride
SMILESCc1sc2nc(C(=O)O)[nH]c(=O)c2c1C.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C9H8N2O3S.C9H10N2O2.ClH/c1-3-4(2)15-8-5(3)7(12)10-6(11-8)9(13)14;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h1-2H3,(H,13,14)(H,10,11,12);1-3H,4-5,10H2,(H,11,12);1H
InChIKeyPQWJXSLTABJLDW-UHFFFAOYSA-N
XLogP2.20
TPSA147.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;3-ethoxycarbonyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 158153189
5-benzyl-6-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25101195
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidine-6-carboxylate;hydrochloride
CID 161203534
6-[2-(dimethylamino)-2-oxoethyl]-5-methyl-4-oxo-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298731
5,6-dimethyl-4-oxo-N-[(2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 25157121
7-(aminomethyl)-4H-1,4-benzoxazin-3-one;6-chloro-4-oxo-3H-quinazoline-2-carboxylic acid;hydrochloride
CID 159725351
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoate
CID 26950482
methanamine;4-oxo-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-5-carboxylic acid;hydrochloride
CID 160807378
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;ethyl 7-nitro-4-oxo-3H-quinazoline-2-carboxylate;hydrochloride
CID 158262631
ethyl 12-oxo-10-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-3-carboxylate
CID 59379686
N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 59298630
6-(aminomethyl)-5-fluoro-4H-1,4-benzoxazin-3-one;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;hydrochloride
CID 162253475

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride (CID 159552735) is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride is Cc1sc2nc(C(=O)O)[nH]c(=O)c2c1C.Cl.NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride?
The InChIKey is PQWJXSLTABJLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S.C9H10N2O2.ClH/c1-3-4(2)15-8-5(3)7(12)10-6(11-8)9(13)14;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h1-2H3,(H,13,14)(H,10,11,12);1-3H,4-5,10H2,(H,11,12);1H.
What are the key properties of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride?
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride has a molecular weight of 438.89 g/mol, XLogP of 2.20, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 159552735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).