[2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid

C13H9ClN4O2S — CID 155415470

IUPAC[2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1Nc1nc(Cl)nc2sccc12
InChIInChI=1S/C13H9ClN4O2S/c14-12-17-10(7-5-6-21-11(7)18-12)15-8-3-1-2-4-9(8)16-13(19)20/h1-6,16H,(H,19,20)(H,15,17,18)
InChIKeyXOVFGCBPGIRAMW-UHFFFAOYSA-N
MW320.76 g/mol
LogP4.18
Rot. Bonds3

About [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid

[2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid (PubChem CID 155415470) has the molecular formula C13H9ClN4O2S and a molecular weight of 320.76 g/mol. Its IUPAC name is [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid
PubChem CID155415470
Molecular FormulaC13H9ClN4O2S
Molecular Weight320.76 g/mol
Exact Mass320.01
IUPAC Name[2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid
SMILESO=C(O)Nc1ccccc1Nc1nc(Cl)nc2sccc12
InChIInChI=1S/C13H9ClN4O2S/c14-12-17-10(7-5-6-21-11(7)18-12)15-8-3-1-2-4-9(8)16-13(19)20/h1-6,16H,(H,19,20)(H,15,17,18)
InChIKeyXOVFGCBPGIRAMW-UHFFFAOYSA-N
XLogP4.18
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid?
The IUPAC name of [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid (CID 155415470) is [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid.
What is the SMILES notation for [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid?
The canonical SMILES for [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid is O=C(O)Nc1ccccc1Nc1nc(Cl)nc2sccc12.
What is the InChIKey of [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid?
The InChIKey is XOVFGCBPGIRAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2S/c14-12-17-10(7-5-6-21-11(7)18-12)15-8-3-1-2-4-9(8)16-13(19)20/h1-6,16H,(H,19,20)(H,15,17,18).
What are the key properties of [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid?
[2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid has a molecular weight of 320.76 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]phenyl]carbamic acid is sourced from PubChem (CID 155415470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).