(1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H20N4OS — CID 175644993

IUPAC(1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1sc2ncnc(-c3cc4n(c(=O)c3)C[C@@H]3CNC[C@H]4C3)c2c1C
InChIInChI=1S/C19H20N4OS/c1-10-11(2)25-19-17(10)18(21-9-22-19)13-4-15-14-3-12(6-20-7-14)8-23(15)16(24)5-13/h4-5,9,12,14,20H,3,6-8H2,1-2H3/t12-,14+/m0/s1
InChIKeyKEHOWUBAPKTNGW-GXTWGEPZSA-N
MW352.46 g/mol
LogP2.84
Rot. Bonds1

About (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175644993) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID175644993
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name(1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1sc2ncnc(-c3cc4n(c(=O)c3)C[C@@H]3CNC[C@H]4C3)c2c1C
InChIInChI=1S/C19H20N4OS/c1-10-11(2)25-19-17(10)18(21-9-22-19)13-4-15-14-3-12(6-20-7-14)8-23(15)16(24)5-13/h4-5,9,12,14,20H,3,6-8H2,1-2H3/t12-,14+/m0/s1
InChIKeyKEHOWUBAPKTNGW-GXTWGEPZSA-N
XLogP2.84
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175644993) is (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1sc2ncnc(-c3cc4n(c(=O)c3)C[C@@H]3CNC[C@H]4C3)c2c1C.
What is the InChIKey of (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KEHOWUBAPKTNGW-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-10-11(2)25-19-17(10)18(21-9-22-19)13-4-15-14-3-12(6-20-7-14)8-23(15)16(24)5-13/h4-5,9,12,14,20H,3,6-8H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 352.46 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175644993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).