(1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

C17H17ClN4OS — CID 171711071

IUPAC(1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCl.O=c1cc(-c2ncnc3sccc23)cc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C17H16N4OS.ClH/c22-15-5-11(16-13-1-2-23-17(13)20-9-19-16)4-14-12-3-10(6-18-7-12)8-21(14)15;/h1-2,4-5,9-10,12,18H,3,6-8H2;1H/t10-,12+;/m0./s1
InChIKeyCWTHGDNQOQUIAY-XOZOLZJESA-N
MW360.87 g/mol
LogP2.65
Rot. Bonds1

About (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride

(1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (PubChem CID 171711071) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.

Molecular Properties

Compound Name(1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
PubChem CID171711071
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name(1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
SMILESCl.O=c1cc(-c2ncnc3sccc23)cc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C17H16N4OS.ClH/c22-15-5-11(16-13-1-2-23-17(13)20-9-19-16)4-14-12-3-10(6-18-7-12)8-21(14)15;/h1-2,4-5,9-10,12,18H,3,6-8H2;1H/t10-,12+;/m0./s1
InChIKeyCWTHGDNQOQUIAY-XOZOLZJESA-N
XLogP2.65
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The IUPAC name of (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride (CID 171711071) is (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride.
What is the SMILES notation for (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The canonical SMILES for (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is Cl.O=c1cc(-c2ncnc3sccc23)cc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
The InChIKey is CWTHGDNQOQUIAY-XOZOLZJESA-N. The full InChI is InChI=1S/C17H16N4OS.ClH/c22-15-5-11(16-13-1-2-23-17(13)20-9-19-16)4-14-12-3-10(6-18-7-12)8-21(14)15;/h1-2,4-5,9-10,12,18H,3,6-8H2;1H/t10-,12+;/m0./s1.
What are the key properties of (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride?
(1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride has a molecular weight of 360.87 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride is sourced from PubChem (CID 171711071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).