5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid

C14H10ClN3OS2 — CID 87957723

IUPAC5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid
SMILESCc1nc(-c2ccc(Cl)cc2)c2c(N)c(C(=O)S)sc2n1
InChIInChI=1S/C14H10ClN3OS2/c1-6-17-11(7-2-4-8(15)5-3-7)9-10(16)12(14(19)20)21-13(9)18-6/h2-5H,16H2,1H3,(H,19,20)
InChIKeyPHZZXJAOMVWABR-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.97
Rot. Bonds2

About 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid

5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid (PubChem CID 87957723) has the molecular formula C14H10ClN3OS2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid.

Molecular Properties

Compound Name5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid
PubChem CID87957723
Molecular FormulaC14H10ClN3OS2
Molecular Weight335.84 g/mol
Exact Mass335.00
IUPAC Name5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid
SMILESCc1nc(-c2ccc(Cl)cc2)c2c(N)c(C(=O)S)sc2n1
InChIInChI=1S/C14H10ClN3OS2/c1-6-17-11(7-2-4-8(15)5-3-7)9-10(16)12(14(19)20)21-13(9)18-6/h2-5H,16H2,1H3,(H,19,20)
InChIKeyPHZZXJAOMVWABR-UHFFFAOYSA-N
XLogP3.97
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[5-amino-4-(4-chlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]propan-1-one
CID 59647295
5-amino-4-(4-chlorophenyl)-2-(cyclopropylamino)-N-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24739451
3-amino-4-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridine-2-carbohydrazide
CID 10640367
5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 69303095
2,5-diamino-4-(4-chlorophenyl)thieno[2,3-d]pyrimidine-6-carbaldehyde
CID 143513623
[3-amino-4-(4-chlorophenyl)-6-methylthieno[2,3-b]pyridin-2-yl]-(4-fluorophenyl)methanone
CID 144756244
1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647364
1-[3-amino-4-(4-chlorophenyl)-6-methyl-2-(4-methylbenzoyl)thieno[2,3-b]pyridin-5-yl]ethanone
CID 9499494
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 1315700
3-amino-4-(4-chlorophenyl)-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxylic acid
CID 10338484
5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24738661
2-acetyl-5-amino-4-(3-chlorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 90984701

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid?
The IUPAC name of 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid (CID 87957723) is 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid.
What is the SMILES notation for 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid?
The canonical SMILES for 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid is Cc1nc(-c2ccc(Cl)cc2)c2c(N)c(C(=O)S)sc2n1.
What is the InChIKey of 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid?
The InChIKey is PHZZXJAOMVWABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3OS2/c1-6-17-11(7-2-4-8(15)5-3-7)9-10(16)12(14(19)20)21-13(9)18-6/h2-5H,16H2,1H3,(H,19,20).
What are the key properties of 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid?
5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid has a molecular weight of 335.84 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(4-chlorophenyl)-2-methylthieno[2,3-d]pyrimidine-6-carbothioic S-acid is sourced from PubChem (CID 87957723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).