4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide

C24H17N7OS2 — CID 172707168

IUPAC4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESNc1nc(C(=O)Nc2cc3ccccc3c(CNc3nc4ccccc4s3)n2)nc2ccsc12
InChIInChI=1S/C24H17N7OS2/c25-21-20-16(9-10-33-20)28-22(31-21)23(32)30-19-11-13-5-1-2-6-14(13)17(27-19)12-26-24-29-15-7-3-4-8-18(15)34-24/h1-11H,12H2,(H,26,29)(H2,25,28,31)(H,27,30,32)
InChIKeyDSZRUFXHZLLAOU-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.30
Rot. Bonds5

About 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide

4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide (PubChem CID 172707168) has the molecular formula C24H17N7OS2 and a molecular weight of 483.58 g/mol. Its IUPAC name is 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
PubChem CID172707168
Molecular FormulaC24H17N7OS2
Molecular Weight483.58 g/mol
Exact Mass483.09
IUPAC Name4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide
SMILESNc1nc(C(=O)Nc2cc3ccccc3c(CNc3nc4ccccc4s3)n2)nc2ccsc12
InChIInChI=1S/C24H17N7OS2/c25-21-20-16(9-10-33-20)28-22(31-21)23(32)30-19-11-13-5-1-2-6-14(13)17(27-19)12-26-24-29-15-7-3-4-8-18(15)34-24/h1-11H,12H2,(H,26,29)(H2,25,28,31)(H,27,30,32)
InChIKeyDSZRUFXHZLLAOU-UHFFFAOYSA-N
XLogP5.30
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The IUPAC name of 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide (CID 172707168) is 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The canonical SMILES for 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide is Nc1nc(C(=O)Nc2cc3ccccc3c(CNc3nc4ccccc4s3)n2)nc2ccsc12.
What is the InChIKey of 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
The InChIKey is DSZRUFXHZLLAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7OS2/c25-21-20-16(9-10-33-20)28-22(31-21)23(32)30-19-11-13-5-1-2-6-14(13)17(27-19)12-26-24-29-15-7-3-4-8-18(15)34-24/h1-11H,12H2,(H,26,29)(H2,25,28,31)(H,27,30,32).
What are the key properties of 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide?
4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[(1,3-benzothiazol-2-ylamino)methyl]isoquinolin-3-yl]thieno[3,2-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 172707168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).