5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

C21H19N5O3S3 — CID 69041314

IUPAC5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C21H19N5O3S3/c1-30-21-24-17(15-16(22)18(19(23)27)31-20(15)25-21)13-8-5-9-14(10-13)26-32(28,29)11-12-6-3-2-4-7-12/h2-10,26H,11,22H2,1H3,(H2,23,27)
InChIKeyIFAMTOLGUWNCOK-UHFFFAOYSA-N
MW485.62 g/mol
LogP3.70
Rot. Bonds7

About 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 69041314) has the molecular formula C21H19N5O3S3 and a molecular weight of 485.62 g/mol. Its IUPAC name is 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID69041314
Molecular FormulaC21H19N5O3S3
Molecular Weight485.62 g/mol
Exact Mass485.07
IUPAC Name5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C21H19N5O3S3/c1-30-21-24-17(15-16(22)18(19(23)27)31-20(15)25-21)13-8-5-9-14(10-13)26-32(28,29)11-12-6-3-2-4-7-12/h2-10,26H,11,22H2,1H3,(H2,23,27)
InChIKeyIFAMTOLGUWNCOK-UHFFFAOYSA-N
XLogP3.70
TPSA141.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide (CID 69041314) is 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is CSc1nc(-c2cccc(NS(=O)(=O)Cc3ccccc3)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IFAMTOLGUWNCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S3/c1-30-21-24-17(15-16(22)18(19(23)27)31-20(15)25-21)13-8-5-9-14(10-13)26-32(28,29)11-12-6-3-2-4-7-12/h2-10,26H,11,22H2,1H3,(H2,23,27).
What are the key properties of 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 485.62 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-[3-(benzylsulfonylamino)phenyl]-2-methylsulfanylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 69041314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).