carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C15H11Cl2N5O3S — CID 90948503

IUPACcarbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCNc1nc(-c2ccc(Cl)cc2Cl)c2c(N)c(C(=O)OC(N)=O)sc2n1
InChIInChI=1S/C15H11Cl2N5O3S/c1-20-15-21-10(6-3-2-5(16)4-7(6)17)8-9(18)11(26-12(8)22-15)13(23)25-14(19)24/h2-4H,18H2,1H3,(H2,19,24)(H,20,21,22)
InChIKeyCNVIXXNIENOXTE-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.52
Rot. Bonds3

About carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate

carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 90948503) has the molecular formula C15H11Cl2N5O3S and a molecular weight of 412.26 g/mol. Its IUPAC name is carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namecarbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID90948503
Molecular FormulaC15H11Cl2N5O3S
Molecular Weight412.26 g/mol
Exact Mass411.00
IUPAC Namecarbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCNc1nc(-c2ccc(Cl)cc2Cl)c2c(N)c(C(=O)OC(N)=O)sc2n1
InChIInChI=1S/C15H11Cl2N5O3S/c1-20-15-21-10(6-3-2-5(16)4-7(6)17)8-9(18)11(26-12(8)22-15)13(23)25-14(19)24/h2-4H,18H2,1H3,(H2,19,24)(H,20,21,22)
InChIKeyCNVIXXNIENOXTE-UHFFFAOYSA-N
XLogP3.52
TPSA133.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 90948503) is carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate is CNc1nc(-c2ccc(Cl)cc2Cl)c2c(N)c(C(=O)OC(N)=O)sc2n1.
What is the InChIKey of carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is CNVIXXNIENOXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N5O3S/c1-20-15-21-10(6-3-2-5(16)4-7(6)17)8-9(18)11(26-12(8)22-15)13(23)25-14(19)24/h2-4H,18H2,1H3,(H2,19,24)(H,20,21,22).
What are the key properties of carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 412.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 5-amino-4-(2,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 90948503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).