(4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione

C17H23N3O2S — CID 11884488

IUPAC(4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1[C@H]2NCC[C@H]2N(Cc2cccs2)C(=O)N1C1CCCCC1
InChIInChI=1S/C17H23N3O2S/c21-16-15-14(8-9-18-15)19(11-13-7-4-10-23-13)17(22)20(16)12-5-2-1-3-6-12/h4,7,10,12,14-15,18H,1-3,5-6,8-9,11H2/t14-,15+/m1/s1
InChIKeyBXMRXDUFKJYBNH-CABCVRRESA-N
MW333.46 g/mol
LogP2.58
Rot. Bonds3

About (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11884488) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11884488
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1[C@H]2NCC[C@H]2N(Cc2cccs2)C(=O)N1C1CCCCC1
InChIInChI=1S/C17H23N3O2S/c21-16-15-14(8-9-18-15)19(11-13-7-4-10-23-13)17(22)20(16)12-5-2-1-3-6-12/h4,7,10,12,14-15,18H,1-3,5-6,8-9,11H2/t14-,15+/m1/s1
InChIKeyBXMRXDUFKJYBNH-CABCVRRESA-N
XLogP2.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11884488) is (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=C1[C@H]2NCC[C@H]2N(Cc2cccs2)C(=O)N1C1CCCCC1.
What is the InChIKey of (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BXMRXDUFKJYBNH-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N3O2S/c21-16-15-14(8-9-18-15)19(11-13-7-4-10-23-13)17(22)20(16)12-5-2-1-3-6-12/h4,7,10,12,14-15,18H,1-3,5-6,8-9,11H2/t14-,15+/m1/s1.
What are the key properties of (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 333.46 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-3-cyclohexyl-1-(thiophen-2-ylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11884488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).