5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide

C23H21N5OS2 — CID 162728487

IUPAC5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide
SMILESCNC(=O)c1ncc(-c2cc(-c3ccccc3)c3c(N)c(SC4CCC4)sc3n2)cn1
InChIInChI=1S/C23H21N5OS2/c1-25-21(29)20-26-11-14(12-27-20)17-10-16(13-6-3-2-4-7-13)18-19(24)23(31-22(18)28-17)30-15-8-5-9-15/h2-4,6-7,10-12,15H,5,8-9,24H2,1H3,(H,25,29)
InChIKeyMSVUJYIDUSGRIG-UHFFFAOYSA-N
MW447.59 g/mol
LogP5.01
Rot. Bonds5

About 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide

5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide (PubChem CID 162728487) has the molecular formula C23H21N5OS2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide
PubChem CID162728487
Molecular FormulaC23H21N5OS2
Molecular Weight447.59 g/mol
Exact Mass447.12
IUPAC Name5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide
SMILESCNC(=O)c1ncc(-c2cc(-c3ccccc3)c3c(N)c(SC4CCC4)sc3n2)cn1
InChIInChI=1S/C23H21N5OS2/c1-25-21(29)20-26-11-14(12-27-20)17-10-16(13-6-3-2-4-7-13)18-19(24)23(31-22(18)28-17)30-15-8-5-9-15/h2-4,6-7,10-12,15H,5,8-9,24H2,1H3,(H,25,29)
InChIKeyMSVUJYIDUSGRIG-UHFFFAOYSA-N
XLogP5.01
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide?
The IUPAC name of 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide (CID 162728487) is 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide.
What is the SMILES notation for 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide?
The canonical SMILES for 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide is CNC(=O)c1ncc(-c2cc(-c3ccccc3)c3c(N)c(SC4CCC4)sc3n2)cn1.
What is the InChIKey of 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide?
The InChIKey is MSVUJYIDUSGRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5OS2/c1-25-21(29)20-26-11-14(12-27-20)17-10-16(13-6-3-2-4-7-13)18-19(24)23(31-22(18)28-17)30-15-8-5-9-15/h2-4,6-7,10-12,15H,5,8-9,24H2,1H3,(H,25,29).
What are the key properties of 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide?
5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-cyclobutylsulfanyl-4-phenylthieno[2,3-b]pyridin-6-yl)-N-methylpyrimidine-2-carboxamide is sourced from PubChem (CID 162728487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).