(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

C18H21N3OS — CID 56742835

IUPAC(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCCc1ncc2c(n1)CN(C(=O)c1cc3c(s1)CCCCC3)C2
InChIInChI=1S/C18H21N3OS/c1-2-17-19-9-13-10-21(11-14(13)20-17)18(22)16-8-12-6-4-3-5-7-15(12)23-16/h8-9H,2-7,10-11H2,1H3
InChIKeyIHOHYQASZRGRIK-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.53
Rot. Bonds2

About (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone

(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (PubChem CID 56742835) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
PubChem CID56742835
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone
SMILESCCc1ncc2c(n1)CN(C(=O)c1cc3c(s1)CCCCC3)C2
InChIInChI=1S/C18H21N3OS/c1-2-17-19-9-13-10-21(11-14(13)20-17)18(22)16-8-12-6-4-3-5-7-15(12)23-16/h8-9H,2-7,10-11H2,1H3
InChIKeyIHOHYQASZRGRIK-UHFFFAOYSA-N
XLogP3.53
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The IUPAC name of (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone (CID 56742835) is (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone.
What is the SMILES notation for (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The canonical SMILES for (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is CCc1ncc2c(n1)CN(C(=O)c1cc3c(s1)CCCCC3)C2.
What is the InChIKey of (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
The InChIKey is IHOHYQASZRGRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-2-17-19-9-13-10-21(11-14(13)20-17)18(22)16-8-12-6-4-3-5-7-15(12)23-16/h8-9H,2-7,10-11H2,1H3.
What are the key properties of (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone?
(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone has a molecular weight of 327.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanone is sourced from PubChem (CID 56742835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).