7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide

C21H15N5O2S — CID 11560418

IUPAC7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESNC(=O)c1cc2c(-c3ccc(Nc4nc5ccccc5o4)cc3)cnc(N)c2s1
InChIInChI=1S/C21H15N5O2S/c22-19-18-13(9-17(29-18)20(23)27)14(10-24-19)11-5-7-12(8-6-11)25-21-26-15-3-1-2-4-16(15)28-21/h1-10H,(H2,22,24)(H2,23,27)(H,25,26)
InChIKeyMCKPYPWHBUXLEZ-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.53
Rot. Bonds4

About 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide

7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide (PubChem CID 11560418) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide
PubChem CID11560418
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide
SMILESNC(=O)c1cc2c(-c3ccc(Nc4nc5ccccc5o4)cc3)cnc(N)c2s1
InChIInChI=1S/C21H15N5O2S/c22-19-18-13(9-17(29-18)20(23)27)14(10-24-19)11-5-7-12(8-6-11)25-21-26-15-3-1-2-4-16(15)28-21/h1-10H,(H2,22,24)(H2,23,27)(H,25,26)
InChIKeyMCKPYPWHBUXLEZ-UHFFFAOYSA-N
XLogP4.53
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide?
The IUPAC name of 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide (CID 11560418) is 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide is NC(=O)c1cc2c(-c3ccc(Nc4nc5ccccc5o4)cc3)cnc(N)c2s1.
What is the InChIKey of 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide?
The InChIKey is MCKPYPWHBUXLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c22-19-18-13(9-17(29-18)20(23)27)14(10-24-19)11-5-7-12(8-6-11)25-21-26-15-3-1-2-4-16(15)28-21/h1-10H,(H2,22,24)(H2,23,27)(H,25,26).
What are the key properties of 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide?
7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide has a molecular weight of 401.45 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[4-(1,3-benzoxazol-2-ylamino)phenyl]thieno[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 11560418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).