[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid

C23H21N5O4S — CID 126613302

IUPAC[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C23H21N5O4S/c29-21(25-15-6-5-13-3-1-2-4-14(13)9-15)16-12-33-19-10-24-22(28-20(16)19)26-17-7-8-32-11-18(17)27-23(30)31/h1-6,9-10,12,17-18,27H,7-8,11H2,(H,25,29)(H,30,31)(H,24,26,28)/t17-,18+/m1/s1
InChIKeyFCXANFPILSXKBO-MSOLQXFVSA-N
MW463.52 g/mol
LogP3.93
Rot. Bonds5

About [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid

[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid (PubChem CID 126613302) has the molecular formula C23H21N5O4S and a molecular weight of 463.52 g/mol. Its IUPAC name is [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid
PubChem CID126613302
Molecular FormulaC23H21N5O4S
Molecular Weight463.52 g/mol
Exact Mass463.13
IUPAC Name[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid
SMILESO=C(O)N[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1
InChIInChI=1S/C23H21N5O4S/c29-21(25-15-6-5-13-3-1-2-4-14(13)9-15)16-12-33-19-10-24-22(28-20(16)19)26-17-7-8-32-11-18(17)27-23(30)31/h1-6,9-10,12,17-18,27H,7-8,11H2,(H,25,29)(H,30,31)(H,24,26,28)/t17-,18+/m1/s1
InChIKeyFCXANFPILSXKBO-MSOLQXFVSA-N
XLogP3.93
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid?
The IUPAC name of [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid (CID 126613302) is [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid.
What is the SMILES notation for [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid?
The canonical SMILES for [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid is O=C(O)N[C@H]1COCC[C@H]1Nc1ncc2scc(C(=O)Nc3ccc4ccccc4c3)c2n1.
What is the InChIKey of [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid?
The InChIKey is FCXANFPILSXKBO-MSOLQXFVSA-N. The full InChI is InChI=1S/C23H21N5O4S/c29-21(25-15-6-5-13-3-1-2-4-14(13)9-15)16-12-33-19-10-24-22(28-20(16)19)26-17-7-8-32-11-18(17)27-23(30)31/h1-6,9-10,12,17-18,27H,7-8,11H2,(H,25,29)(H,30,31)(H,24,26,28)/t17-,18+/m1/s1.
What are the key properties of [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid?
[(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid has a molecular weight of 463.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[[7-(naphthalen-2-ylcarbamoyl)thieno[3,2-d]pyrimidin-2-yl]amino]oxan-3-yl]carbamic acid is sourced from PubChem (CID 126613302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).